5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide

C27H35ClN4O3S — CID 91140762

IUPAC5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide
SMILESCN(C)CCC1(c2ccc(C(=O)NC3CC(C(=O)N(C)C)CC3NC(=O)c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C27H35ClN4O3S/c1-31(2)14-13-27(11-12-27)19-7-5-17(6-8-19)24(33)29-20-15-18(26(35)32(3)4)16-21(20)30-25(34)22-9-10-23(28)36-22/h5-10,18,20-21H,11-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyNQZXUTXZLMRYLZ-UHFFFAOYSA-N
MW531.12 g/mol
LogP3.78
Rot. Bonds9

About 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide

5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide (PubChem CID 91140762) has the molecular formula C27H35ClN4O3S and a molecular weight of 531.12 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide
PubChem CID91140762
Molecular FormulaC27H35ClN4O3S
Molecular Weight531.12 g/mol
Exact Mass530.21
IUPAC Name5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide
SMILESCN(C)CCC1(c2ccc(C(=O)NC3CC(C(=O)N(C)C)CC3NC(=O)c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C27H35ClN4O3S/c1-31(2)14-13-27(11-12-27)19-7-5-17(6-8-19)24(33)29-20-15-18(26(35)32(3)4)16-21(20)30-25(34)22-9-10-23(28)36-22/h5-10,18,20-21H,11-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyNQZXUTXZLMRYLZ-UHFFFAOYSA-N
XLogP3.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.12
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide
CID 91508346
5-chloro-N-[1-[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59019888
3-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]oxane-2-carboxamide
CID 173179695
5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 91286113
3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 90711974
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 9480604
N-[(7R,7aR)-2-[4-[1-[(dimethylamino)methyl]cyclobutyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91105647
5-chloro-N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]thiophene-2-carboxamide
CID 91788646
5-chloro-N-[4-(hydroxymethyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 18453042
5-chloro-N-[(1R,2S,4S)-4-(methoxymethyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 69441318
5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 91267225
5-chloro-N-[(1S,2R)-2-ethylsulfanylcyclopentyl]thiophene-2-carboxamide
CID 95788483

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide (CID 91140762) is 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide is CN(C)CCC1(c2ccc(C(=O)NC3CC(C(=O)N(C)C)CC3NC(=O)c3ccc(Cl)s3)cc2)CC1.
What is the InChIKey of 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide?
The InChIKey is NQZXUTXZLMRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3S/c1-31(2)14-13-27(11-12-27)19-7-5-17(6-8-19)24(33)29-20-15-18(26(35)32(3)4)16-21(20)30-25(34)22-9-10-23(28)36-22/h5-10,18,20-21H,11-16H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide?
5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide has a molecular weight of 531.12 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 91140762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).