N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C22H27N3O4S2 — CID 26778436

IUPACN'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27N3O4S2/c26-21(23-24-22(27)20-15-16-8-3-1-4-11-19(16)30-20)17-9-7-10-18(14-17)31(28,29)25-12-5-2-6-13-25/h7,9-10,14-15H,1-6,8,11-13H2,(H,23,26)(H,24,27)
InChIKeyVAKXPJVKVNMRKB-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.27
Rot. Bonds4

About N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 26778436) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID26778436
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27N3O4S2/c26-21(23-24-22(27)20-15-16-8-3-1-4-11-19(16)30-20)17-9-7-10-18(14-17)31(28,29)25-12-5-2-6-13-25/h7,9-10,14-15H,1-6,8,11-13H2,(H,23,26)(H,24,27)
InChIKeyVAKXPJVKVNMRKB-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.27
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-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 35507327
N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872807
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N'-(cyclohexylidenemethyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2692216
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
CID 25444396

Frequently Asked Questions

What is the IUPAC name of N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 26778436) is N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is VAKXPJVKVNMRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c26-21(23-24-22(27)20-15-16-8-3-1-4-11-19(16)30-20)17-9-7-10-18(14-17)31(28,29)25-12-5-2-6-13-25/h7,9-10,14-15H,1-6,8,11-13H2,(H,23,26)(H,24,27).
What are the key properties of N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 461.61 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 26778436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).