N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C21H23N5O2S — CID 55483366

IUPACN-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H23N5O2S/c27-20(22-12-11-19-25-24-18-6-2-1-3-13-26(18)19)15-7-9-16(10-8-15)23-21(28)17-5-4-14-29-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,22,27)(H,23,28)
InChIKeyHEBADSKEFPTGCS-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55483366) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55483366
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H23N5O2S/c27-20(22-12-11-19-25-24-18-6-2-1-3-13-26(18)19)15-7-9-16(10-8-15)23-21(28)17-5-4-14-29-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,22,27)(H,23,28)
InChIKeyHEBADSKEFPTGCS-UHFFFAOYSA-N
XLogP3.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)phenyl]benzamide
CID 122138898
N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9473547
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
4-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 47014546
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
N-[4-(piperidin-1-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9272074
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 75403227
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55535664
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134002018
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 55483366) is N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCCc1nnc2n1CCCCC2)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is HEBADSKEFPTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(22-12-11-19-25-24-18-6-2-1-3-13-26(18)19)15-7-9-16(10-8-15)23-21(28)17-5-4-14-29-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,22,27)(H,23,28).
What are the key properties of N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55483366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).