1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C21H24N6O2S — CID 78888744

IUPAC1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H24N6O2S/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)26-25-20(28)19-11-16-5-3-2-4-6-18(16)30-19/h7-14H,2-6H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyXFLFDCXIKBGFJZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.30
Rot. Bonds4

About 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 78888744) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID78888744
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H24N6O2S/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)26-25-20(28)19-11-16-5-3-2-4-6-18(16)30-19/h7-14H,2-6H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyXFLFDCXIKBGFJZ-UHFFFAOYSA-N
XLogP3.30
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31744287
N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55621447
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46403224
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55686659
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 78888744) is 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is XFLFDCXIKBGFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)26-25-20(28)19-11-16-5-3-2-4-6-18(16)30-19/h7-14H,2-6H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 424.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 78888744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).