5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C20H16ClN3OS2 — CID 7178753

IUPAC5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2cc1C
InChIInChI=1S/C20H16ClN3OS2/c1-12-8-15-17(9-13(12)2)27-20(23-15)24(11-14-4-3-7-22-10-14)19(25)16-5-6-18(21)26-16/h3-10H,11H2,1-2H3
InChIKeyXELNPWPYXVMAHZ-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.87
Rot. Bonds4

About 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 7178753) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID7178753
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2cc1C
InChIInChI=1S/C20H16ClN3OS2/c1-12-8-15-17(9-13(12)2)27-20(23-15)24(11-14-4-3-7-22-10-14)19(25)16-5-6-18(21)26-16/h3-10H,11H2,1-2H3
InChIKeyXELNPWPYXVMAHZ-UHFFFAOYSA-N
XLogP5.87
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 7178753) is 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)sc2cc1C.
What is the InChIKey of 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XELNPWPYXVMAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-12-8-15-17(9-13(12)2)27-20(23-15)24(11-14-4-3-7-22-10-14)19(25)16-5-6-18(21)26-16/h3-10H,11H2,1-2H3.
What are the key properties of 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 413.96 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 7178753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).