5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C20H16ClN3OS2 — CID 40698059

IUPAC5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C20H16ClN3OS2/c1-2-13-6-5-8-15-18(13)23-20(27-15)24(12-14-7-3-4-11-22-14)19(25)16-9-10-17(21)26-16/h3-11H,2,12H2,1H3
InChIKeyHLDLALQFGZSQFO-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.82
Rot. Bonds5

About 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 40698059) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID40698059
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C20H16ClN3OS2/c1-2-13-6-5-8-15-18(13)23-20(27-15)24(12-14-7-3-4-11-22-14)19(25)16-9-10-17(21)26-16/h3-11H,2,12H2,1H3
InChIKeyHLDLALQFGZSQFO-UHFFFAOYSA-N
XLogP5.82
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18581987
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055381
5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40699773
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198
4-(dimethylamino)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519158
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055404
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 43987200

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 40698059) is 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)s3)nc12.
What is the InChIKey of 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is HLDLALQFGZSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-2-13-6-5-8-15-18(13)23-20(27-15)24(12-14-7-3-4-11-22-14)19(25)16-9-10-17(21)26-16/h3-11H,2,12H2,1H3.
What are the key properties of 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 413.96 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).