1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine

C111H178ClF3N16O8S2 — CID 157260798

IUPAC1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC.C.C.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(F)(F)c1cccc(N2CCNCC2)n1.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(C2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H17NO.C12H15NO.C12H16.C11H15ClN2.C11H15F2N3.C11H14FNO.C9H10.C7H14N2O.C7H16N2.C6H12N2O2.C6H13NO2S.C4H9NS.3CH4/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;1-10(8,9)6-2-4-7-5-3-6;1-3-6-4-2-5-1;;;/h1,3-4,7-8H,2,5-6,9-11H2;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;2-4,14H,5-8H2,1H3;1-3,8,10,13H,4-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;7H,2-5H2,1H3;6-7H,2-5H2,1H3;5H,1-4H2;3*1H4
InChIKeyAXKWOGOANWWXTE-UHFFFAOYSA-N
MW2021.33 g/mol
LogP18.20
Rot. Bonds13

About 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine

1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine (PubChem CID 157260798) has the molecular formula C111H178ClF3N16O8S2 and a molecular weight of 2021.33 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine
PubChem CID157260798
Molecular FormulaC111H178ClF3N16O8S2
Molecular Weight2021.33 g/mol
Exact Mass2019.31
IUPAC Name1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC.C.C.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(F)(F)c1cccc(N2CCNCC2)n1.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(C2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H17NO.C12H15NO.C12H16.C11H15ClN2.C11H15F2N3.C11H14FNO.C9H10.C7H14N2O.C7H16N2.C6H12N2O2.C6H13NO2S.C4H9NS.3CH4/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;1-10(8,9)6-2-4-7-5-3-6;1-3-6-4-2-5-1;;;/h1,3-4,7-8H,2,5-6,9-11H2;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;2-4,14H,5-8H2,1H3;1-3,8,10,13H,4-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;7H,2-5H2,1H3;6-7H,2-5H2,1H3;5H,1-4H2;3*1H4
InChIKeyAXKWOGOANWWXTE-UHFFFAOYSA-N
XLogP18.20
TPSA253.64 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002021.33
LogP ≤ 518.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine?
The IUPAC name of 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine (CID 157260798) is 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine is C.C.C.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(F)(F)c1cccc(N2CCNCC2)n1.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(C2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine?
The InChIKey is AXKWOGOANWWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H15NO.C12H16.C11H15ClN2.C11H15F2N3.C11H14FNO.C9H10.C7H14N2O.C7H16N2.C6H12N2O2.C6H13NO2S.C4H9NS.3CH4/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;1-10(8,9)6-2-4-7-5-3-6;1-3-6-4-2-5-1;;;/h1,3-4,7-8H,2,5-6,9-11H2;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;2-4,14H,5-8H2,1H3;1-3,8,10,13H,4-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;7H,2-5H2,1H3;6-7H,2-5H2,1H3;5H,1-4H2;3*1H4.
What are the key properties of 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine?
1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine has a molecular weight of 2021.33 g/mol, XLogP of 18.20, 13 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;2,3-dihydro-1H-indene;4-(3-fluorophenoxy)piperidine;methane;methyl piperazine-1-carboxylate;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-propan-2-ylpiperazine;thiomorpholine is sourced from PubChem (CID 157260798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).