N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C21H27ClN4O2S — CID 123579704

IUPACN-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN(C)C(=O)C(CC1CCCC1)N(CNc1cncc(Cl)c1)C(=O)c1cccs1
InChIInChI=1S/C21H27ClN4O2S/c1-25(2)20(27)18(10-15-6-3-4-7-15)26(21(28)19-8-5-9-29-19)14-24-17-11-16(22)12-23-13-17/h5,8-9,11-13,15,18,24H,3-4,6-7,10,14H2,1-2H3
InChIKeyYGWJBVJCQJNLLY-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.35
Rot. Bonds8

About N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123579704) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID123579704
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN(C)C(=O)C(CC1CCCC1)N(CNc1cncc(Cl)c1)C(=O)c1cccs1
InChIInChI=1S/C21H27ClN4O2S/c1-25(2)20(27)18(10-15-6-3-4-7-15)26(21(28)19-8-5-9-29-19)14-24-17-11-16(22)12-23-13-17/h5,8-9,11-13,15,18,24H,3-4,6-7,10,14H2,1-2H3
InChIKeyYGWJBVJCQJNLLY-UHFFFAOYSA-N
XLogP4.35
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(piperidin-3-ylmethyl)thiophene-2-carboxamide;hydrochloride
CID 71642081
5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043318
2-cyclopropyl-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 62695136
N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3202308
N-(2-bromoethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 80666303
N-methyl-N-[2-oxo-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]thiophene-2-carboxamide
CID 51096132
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
N-methyl-N-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]thiophene-2-carboxamide
CID 119557038
N-[1-[(2-hydroxycyclohexyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110003601
N-[1-[cyclohexylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 43057458
methyl 2-[cyclopentyl(thiophene-2-carbonyl)amino]acetate
CID 80709531
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide;hydrochloride
CID 119594587

Frequently Asked Questions

What is the IUPAC name of N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123579704) is N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is CN(C)C(=O)C(CC1CCCC1)N(CNc1cncc(Cl)c1)C(=O)c1cccs1.
What is the InChIKey of N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is YGWJBVJCQJNLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-25(2)20(27)18(10-15-6-3-4-7-15)26(21(28)19-8-5-9-29-19)14-24-17-11-16(22)12-23-13-17/h5,8-9,11-13,15,18,24H,3-4,6-7,10,14H2,1-2H3.
What are the key properties of N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[3-cyclopentyl-1-(dimethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123579704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).