N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide

C27H24ClN5O2S — CID 135248006

IUPACN-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(C(=O)NCc3ccccc3Cl)sc2c1=O
InChIInChI=1S/C27H24ClN5O2S/c28-21-11-5-4-9-19(21)16-30-25(34)23-14-22-24(36-23)26(35)33(17-20-10-3-2-8-18(20)15-29)27(31-22)32-12-6-1-7-13-32/h2-5,8-11,14H,1,6-7,12-13,16-17H2,(H,30,34)
InChIKeyDRWNUIMMTHKEKR-UHFFFAOYSA-N
MW518.04 g/mol
LogP4.95
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide

N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 135248006) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID135248006
Molecular FormulaC27H24ClN5O2S
Molecular Weight518.04 g/mol
Exact Mass517.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(C(=O)NCc3ccccc3Cl)sc2c1=O
InChIInChI=1S/C27H24ClN5O2S/c28-21-11-5-4-9-19(21)16-30-25(34)23-14-22-24(36-23)26(35)33(17-20-10-3-2-8-18(20)15-29)27(31-22)32-12-6-1-7-13-32/h2-5,8-11,14H,1,6-7,12-13,16-17H2,(H,30,34)
InChIKeyDRWNUIMMTHKEKR-UHFFFAOYSA-N
XLogP4.95
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
CID 135247928
2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 135248001
3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
CID 123900067
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 123752519
(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
CID 135236351
(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 135236379
2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
CID 135247950
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
tert-butyl N-[(3S)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 162570347
2-[(6-fluoro-7-morpholin-4-yl-4-oxo-2-piperidin-1-ylquinazolin-3-yl)methyl]benzonitrile
CID 142948372
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide (CID 135248006) is N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide is N#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(C(=O)NCc3ccccc3Cl)sc2c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is DRWNUIMMTHKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c28-21-11-5-4-9-19(21)16-30-25(34)23-14-22-24(36-23)26(35)33(17-20-10-3-2-8-18(20)15-29)27(31-22)32-12-6-1-7-13-32/h2-5,8-11,14H,1,6-7,12-13,16-17H2,(H,30,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide?
N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135248006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).