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

C21H18ClN5OS2 — CID 46550186

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C21H18ClN5OS2/c22-16-6-5-14(10-15(16)19-26-25-18-4-2-1-3-8-27(18)19)23-20(28)17-12-30-21(24-17)13-7-9-29-11-13/h5-7,9-12H,1-4,8H2,(H,23,28)
InChIKeyDMFHOVYXKQBSQR-UHFFFAOYSA-N
MW456.00 g/mol
LogP5.76
Rot. Bonds4

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 46550186) has the molecular formula C21H18ClN5OS2 and a molecular weight of 456.00 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
PubChem CID46550186
Molecular FormulaC21H18ClN5OS2
Molecular Weight456.00 g/mol
Exact Mass455.06
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C21H18ClN5OS2/c22-16-6-5-14(10-15(16)19-26-25-18-4-2-1-3-8-27(18)19)23-20(28)17-12-30-21(24-17)13-7-9-29-11-13/h5-7,9-12H,1-4,8H2,(H,23,28)
InChIKeyDMFHOVYXKQBSQR-UHFFFAOYSA-N
XLogP5.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.00
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (CID 46550186) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1csc(-c2ccsc2)n1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DMFHOVYXKQBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS2/c22-16-6-5-14(10-15(16)19-26-25-18-4-2-1-3-8-27(18)19)23-20(28)17-12-30-21(24-17)13-7-9-29-11-13/h5-7,9-12H,1-4,8H2,(H,23,28).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 456.00 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46550186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).