N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C21H23N5O2S — CID 55621447

IUPACN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1)n1cncn1
InChIInChI=1S/C21H23N5O2S/c1-14(26-13-22-12-23-26)20(27)24-16-7-9-17(10-8-16)25-21(28)19-11-15-5-3-2-4-6-18(15)29-19/h7-14H,2-6H2,1H3,(H,24,27)(H,25,28)
InChIKeyNVUIXMLNJZWMRU-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.06
Rot. Bonds5

About N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 55621447) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID55621447
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1)n1cncn1
InChIInChI=1S/C21H23N5O2S/c1-14(26-13-22-12-23-26)20(27)24-16-7-9-17(10-8-16)25-21(28)19-11-15-5-3-2-4-6-18(15)29-19/h7-14H,2-6H2,1H3,(H,24,27)(H,25,28)
InChIKeyNVUIXMLNJZWMRU-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46403224
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31919619
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 37072032
N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 55621447) is N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(C(=O)Nc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1)n1cncn1.
What is the InChIKey of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is NVUIXMLNJZWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14(26-13-22-12-23-26)20(27)24-16-7-9-17(10-8-16)25-21(28)19-11-15-5-3-2-4-6-18(15)29-19/h7-14H,2-6H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 55621447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).