N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide

C19H17ClN6OS — CID 78847021

IUPACN-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1Cl
InChIInChI=1S/C19H17ClN6OS/c20-16-9-14(2-1-13(16)10-21)24-17(27)11-25-4-6-26(7-5-25)18-15-3-8-28-19(15)23-12-22-18/h1-3,8-9,12H,4-7,11H2,(H,24,27)
InChIKeyWBPIQXVGWBHNIQ-UHFFFAOYSA-N
MW412.91 g/mol
LogP2.98
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide

N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (PubChem CID 78847021) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
PubChem CID78847021
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1Cl
InChIInChI=1S/C19H17ClN6OS/c20-16-9-14(2-1-13(16)10-21)24-17(27)11-25-4-6-26(7-5-25)18-15-3-8-28-19(15)23-12-22-18/h1-3,8-9,12H,4-7,11H2,(H,24,27)
InChIKeyWBPIQXVGWBHNIQ-UHFFFAOYSA-N
XLogP2.98
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8541968
N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847003
N-(4-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78846993
N-(3-chloro-4-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5043291
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
N-(3-chloro-4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60966755
N-(2-tert-butylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848760
N-(3-chloro-4-cyanophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62372959
N-(3,4-dichlorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136524
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698398
1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2514707
N-(cyclopropylmethyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 87015920

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (CID 78847021) is N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is N#Cc1ccc(NC(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The InChIKey is WBPIQXVGWBHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c20-16-9-14(2-1-13(16)10-21)24-17(27)11-25-4-6-26(7-5-25)18-15-3-8-28-19(15)23-12-22-18/h1-3,8-9,12H,4-7,11H2,(H,24,27).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide has a molecular weight of 412.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 78847021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).