(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C22H20Cl2N4O2S — CID 164946686

IUPAC(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1
InChIKeyXEFYJHCPILXFKJ-FQEVSTJZSA-N
MW475.40 g/mol
LogP4.10
Rot. Bonds5

About (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 164946686) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID164946686
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1
InChIKeyXEFYJHCPILXFKJ-FQEVSTJZSA-N
XLogP4.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 62706107
(2S)-1-(3,4-dichlorophenyl)-4-(isoquinoline-4-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 168281126
5,6-dichloro-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
CID 4579290
N-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)thiophene-2-carboxamide
CID 10291174
2-chloro-N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}pyridine-3-carboxamide
CID 1048459
N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}nicotinamide
CID 1289155
2-[(4-Chloro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-N-cyclohexyl-2-pyridin-2-yl-acetamide
CID 3191146
N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]nicotinamide
CID 4654595
N-[2-[4-(2-fluorophenyl)piperazino]-1-methyl-2-(2-thienyl)ethyl]nicotinamide
CID 16195013
N-[(R)-1-(4-Chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-nicotinamide
CID 44396002
5-chloro-N-(2-oxo-1-phenyl-4-pyridin-3-ylazetidin-3-yl)thiophene-2-carboxamide
CID 91800642
(2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 169449362

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 164946686) is (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is XEFYJHCPILXFKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 164946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).