N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C17H25N3O2S — CID 95172740

IUPACN-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=O)CN1CCC[C@@H](NC(=O)c2cc3c(s2)CCCCC3)C1
InChIInChI=1S/C17H25N3O2S/c18-16(21)11-20-8-4-6-13(10-20)19-17(22)15-9-12-5-2-1-3-7-14(12)23-15/h9,13H,1-8,10-11H2,(H2,18,21)(H,19,22)/t13-/m1/s1
InChIKeyBFSNRAZIOGDJAL-CYBMUJFWSA-N
MW335.47 g/mol
LogP1.70
Rot. Bonds4

About N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 95172740) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID95172740
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=O)CN1CCC[C@@H](NC(=O)c2cc3c(s2)CCCCC3)C1
InChIInChI=1S/C17H25N3O2S/c18-16(21)11-20-8-4-6-13(10-20)19-17(22)15-9-12-5-2-1-3-7-14(12)23-15/h9,13H,1-8,10-11H2,(H2,18,21)(H,19,22)/t13-/m1/s1
InChIKeyBFSNRAZIOGDJAL-CYBMUJFWSA-N
XLogP1.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 97010561
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 56568813
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16589845
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119456368
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 120678419
N-(3-aminocyclobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43595018

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 95172740) is N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is NC(=O)CN1CCC[C@@H](NC(=O)c2cc3c(s2)CCCCC3)C1.
What is the InChIKey of N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is BFSNRAZIOGDJAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O2S/c18-16(21)11-20-8-4-6-13(10-20)19-17(22)15-9-12-5-2-1-3-7-14(12)23-15/h9,13H,1-8,10-11H2,(H2,18,21)(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 95172740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).