N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide

C21H22ClN5O3S — CID 55969461

IUPACN-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-14-2-3-15(12-17(14)22)24-21(30)26-9-7-25(8-10-26)18(28)4-6-27-13-23-19-16(20(27)29)5-11-31-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,24,30)
InChIKeyDXTYDTOJGSLAGQ-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.19
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide (PubChem CID 55969461) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
PubChem CID55969461
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-14-2-3-15(12-17(14)22)24-21(30)26-9-7-25(8-10-26)18(28)4-6-27-13-23-19-16(20(27)29)5-11-31-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,24,30)
InChIKeyDXTYDTOJGSLAGQ-UHFFFAOYSA-N
XLogP3.19
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 38601896
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55486391
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 87030109
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide (CID 55969461) is N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide?
The InChIKey is DXTYDTOJGSLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-14-2-3-15(12-17(14)22)24-21(30)26-9-7-25(8-10-26)18(28)4-6-27-13-23-19-16(20(27)29)5-11-31-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,24,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 55969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).