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

C20H16ClN3OS2 — CID 40694349

IUPAC5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)nc2c1C
InChIInChI=1S/C20H16ClN3OS2/c1-12-5-6-15-18(13(12)2)23-20(27-15)24(11-14-4-3-9-22-10-14)19(25)16-7-8-17(21)26-16/h3-10H,11H2,1-2H3
InChIKeySKSRSCHHZDKTDE-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.87
Rot. Bonds4

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

5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 40694349) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID40694349
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)nc2c1C
InChIInChI=1S/C20H16ClN3OS2/c1-12-5-6-15-18(13(12)2)23-20(27-15)24(11-14-4-3-9-22-10-14)19(25)16-7-8-17(21)26-16/h3-10H,11H2,1-2H3
InChIKeySKSRSCHHZDKTDE-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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Related Compounds

4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508313
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694381
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 40995823
(3S)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775115
5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40995565
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 40694349) is 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Cl)s3)nc2c1C.
What is the InChIKey of 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is SKSRSCHHZDKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-12-5-6-15-18(13(12)2)23-20(27-15)24(11-14-4-3-9-22-10-14)19(25)16-7-8-17(21)26-16/h3-10H,11H2,1-2H3.
What are the key properties of 5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-chloro-N-(4,5-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).