N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C17H21N3O3S2 — CID 27164743

IUPACN'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCc1csc(=O)n1CCC(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H21N3O3S2/c1-11-10-24-17(23)20(11)8-7-15(21)18-19-16(22)14-9-12-5-3-2-4-6-13(12)25-14/h9-10H,2-8H2,1H3,(H,18,21)(H,19,22)
InChIKeyVRZZNBSXDUCFKX-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.40
Rot. Bonds4

About N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 27164743) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID27164743
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCc1csc(=O)n1CCC(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H21N3O3S2/c1-11-10-24-17(23)20(11)8-7-15(21)18-19-16(22)14-9-12-5-3-2-4-6-13(12)25-14/h9-10H,2-8H2,1H3,(H,18,21)(H,19,22)
InChIKeyVRZZNBSXDUCFKX-UHFFFAOYSA-N
XLogP2.40
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38770118
N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363689
N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 24643161
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 27164743) is N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is Cc1csc(=O)n1CCC(=O)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is VRZZNBSXDUCFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11-10-24-17(23)20(11)8-7-15(21)18-19-16(22)14-9-12-5-3-2-4-6-13(12)25-14/h9-10H,2-8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 379.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 27164743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).