N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

C21H25ClN4O2S — CID 55687880

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)sc2c1CCCCC2
InChIInChI=1S/C21H25ClN4O2S/c22-14-6-7-17(24-12-14)26-10-8-13(9-11-26)20(28)25-21-18(19(23)27)15-4-2-1-3-5-16(15)29-21/h6-7,12-13H,1-5,8-11H2,(H2,23,27)(H,25,28)
InChIKeyGSKVSMHZOCREHT-UHFFFAOYSA-N
MW432.98 g/mol
LogP4.02
Rot. Bonds4

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 55687880) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
PubChem CID55687880
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)sc2c1CCCCC2
InChIInChI=1S/C21H25ClN4O2S/c22-14-6-7-17(24-12-14)26-10-8-13(9-11-26)20(28)25-21-18(19(23)27)15-4-2-1-3-5-16(15)29-21/h6-7,12-13H,1-5,8-11H2,(H2,23,27)(H,25,28)
InChIKeyGSKVSMHZOCREHT-UHFFFAOYSA-N
XLogP4.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-pyridinyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 38956071
1-(5-chloro-2-pyridinyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55687112
N-(2-chlorophenyl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 38952409
1-(5-chloro-2-pyridinyl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71935267
(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398081
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55334164
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55461843
2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38522887
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
N-[(4-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39705993
(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98286457
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (CID 55687880) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is NC(=O)c1c(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is GSKVSMHZOCREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c22-14-6-7-17(24-12-14)26-10-8-13(9-11-26)20(28)25-21-18(19(23)27)15-4-2-1-3-5-16(15)29-21/h6-7,12-13H,1-5,8-11H2,(H2,23,27)(H,25,28).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 55687880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).