[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate

C31H40Cl2N6O4S — CID 67301369

IUPAC[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(N2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)OC(=O)N3CCC(N4Cc5sccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C31H40Cl2N6O4S/c1-35-9-4-22(5-10-35)36-13-15-37(16-14-36)29(40)27(19-21-2-3-24(32)25(33)18-21)43-31(42)38-11-6-23(7-12-38)39-20-28-26(8-17-44-28)34-30(39)41/h2-3,8,17-18,22-23,27H,4-7,9-16,19-20H2,1H3,(H,34,41)
InChIKeyLBEREOMFGCARDW-UHFFFAOYSA-N
MW663.67 g/mol
LogP4.85
Rot. Bonds6

About [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate

[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate (PubChem CID 67301369) has the molecular formula C31H40Cl2N6O4S and a molecular weight of 663.67 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
PubChem CID67301369
Molecular FormulaC31H40Cl2N6O4S
Molecular Weight663.67 g/mol
Exact Mass662.22
IUPAC Name[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(N2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)OC(=O)N3CCC(N4Cc5sccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C31H40Cl2N6O4S/c1-35-9-4-22(5-10-35)36-13-15-37(16-14-36)29(40)27(19-21-2-3-24(32)25(33)18-21)43-31(42)38-11-6-23(7-12-38)39-20-28-26(8-17-44-28)34-30(39)41/h2-3,8,17-18,22-23,27H,4-7,9-16,19-20H2,1H3,(H,34,41)
InChIKeyLBEREOMFGCARDW-UHFFFAOYSA-N
XLogP4.85
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 68609664
[3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 67302084
[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70850676
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302280
[3-(3,5-dichloro-4-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301853
[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68610917
tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate
CID 67301889
[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258076
[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112402
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814600
[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814594
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;dihydrobromide
CID 86619556

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate (CID 67301369) is [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate is CN1CCC(N2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)OC(=O)N3CCC(N4Cc5sccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?
The InChIKey is LBEREOMFGCARDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N6O4S/c1-35-9-4-22(5-10-35)36-13-15-37(16-14-36)29(40)27(19-21-2-3-24(32)25(33)18-21)43-31(42)38-11-6-23(7-12-38)39-20-28-26(8-17-44-28)34-30(39)41/h2-3,8,17-18,22-23,27H,4-7,9-16,19-20H2,1H3,(H,34,41).
What are the key properties of [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?
[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate has a molecular weight of 663.67 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67301369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).