1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C56H77BrN8O6S2 — CID 161250641

IUPAC1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H38N4O3S.C19H21BrN2OS.C9H18N2O2/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,4-7H2,1-3H3
InChIKeyVBFLGIAWLGPLBY-UHFFFAOYSA-N
MW1102.32 g/mol
LogP13.14
Rot. Bonds17

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 161250641) has the molecular formula C56H77BrN8O6S2 and a molecular weight of 1102.32 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID161250641
Molecular FormulaC56H77BrN8O6S2
Molecular Weight1102.32 g/mol
Exact Mass1100.46
IUPAC Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H38N4O3S.C19H21BrN2OS.C9H18N2O2/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,4-7H2,1-3H3
InChIKeyVBFLGIAWLGPLBY-UHFFFAOYSA-N
XLogP13.14
TPSA165.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.32
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate with MolForge

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Related Compounds

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
CID 160861731
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 158957268
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 161262600
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
CID 161127332
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 161250641) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is VBFLGIAWLGPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S.C19H21BrN2OS.C9H18N2O2/c1-5-6-9-20(16-21-18-29-23-11-8-7-10-22(21)23)17-24(33)25-19-30-26(36-25)31-12-14-32(15-13-31)27(34)35-28(2,3)4;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-8,10-11,18-20,29H,5-6,9,12-17H2,1-4H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,4-7H2,1-3H3.
What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 1102.32 g/mol, XLogP of 13.14, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 161250641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).