N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide

C23H29N3O4S2 — CID 27684358

IUPACN'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C23H29N3O4S2/c27-22(24-25-23(28)21-16-18-6-5-7-20(18)31-21)13-10-17-8-11-19(12-9-17)32(29,30)26-14-3-1-2-4-15-26/h8-9,11-12,16H,1-7,10,13-15H2,(H,24,27)(H,25,28)
InChIKeyVKQAUSPSIVTGMP-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.20
Rot. Bonds6

About N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide

N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide (PubChem CID 27684358) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
PubChem CID27684358
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC NameN'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C23H29N3O4S2/c27-22(24-25-23(28)21-16-18-6-5-7-20(18)31-21)13-10-17-8-11-19(12-9-17)32(29,30)26-14-3-1-2-4-15-26/h8-9,11-12,16H,1-7,10,13-15H2,(H,24,27)(H,25,28)
InChIKeyVKQAUSPSIVTGMP-UHFFFAOYSA-N
XLogP3.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[3-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propyl]benzenesulfonamide
CID 31846372
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 46529172
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 3476722
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872807
4-ethoxy-N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 26187390
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide (CID 27684358) is N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
The InChIKey is VKQAUSPSIVTGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c27-22(24-25-23(28)21-16-18-6-5-7-20(18)31-21)13-10-17-8-11-19(12-9-17)32(29,30)26-14-3-1-2-4-15-26/h8-9,11-12,16H,1-7,10,13-15H2,(H,24,27)(H,25,28).
What are the key properties of N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide?
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide has a molecular weight of 475.64 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 27684358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).