2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide

C17H11Cl2FN4OS2 — CID 30868514

IUPAC2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide
SMILESO=C(c1cc(Cl)sc1Cl)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H11Cl2FN4OS2/c18-13-9-10(15(19)27-13)16(25)24(8-7-23-6-2-5-21-23)17-22-14-11(20)3-1-4-12(14)26-17/h1-6,9H,7-8H2
InChIKeyRCUVPNYNEOWUOE-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.35
Rot. Bonds5

About 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide

2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide (PubChem CID 30868514) has the molecular formula C17H11Cl2FN4OS2 and a molecular weight of 441.34 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide
PubChem CID30868514
Molecular FormulaC17H11Cl2FN4OS2
Molecular Weight441.34 g/mol
Exact Mass439.97
IUPAC Name2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide
SMILESO=C(c1cc(Cl)sc1Cl)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H11Cl2FN4OS2/c18-13-9-10(15(19)27-13)16(25)24(8-7-23-6-2-5-21-23)17-22-14-11(20)3-1-4-12(14)26-17/h1-6,9H,7-8H2
InChIKeyRCUVPNYNEOWUOE-UHFFFAOYSA-N
XLogP5.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid benzothiazol-2-ylamide
CID 749848
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 741252
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 741253
2,5-dichloro-N-(2-(dimethylamino)ethyl)-N-(6-fluorobenzo[d]thiazol-2-yl)thiophene-3-carboxamide hydrochloride
CID 12006157
N-(5-chloro-3-fluoro-2-pyridinyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophene-2-carboxamide
CID 68062375
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(1-imidazolyl)propyl]-5-chloro-2-thenamide
CID 18589811
N-(2-(1H-pyrazol-1-yl)ethyl)-2,5-dichloro-N-(4-fluorobenzo[d]thiazol-2-yl)benzamide
CID 30868549
N-(4-fluorobenzo[d]thiazol-2-yl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 16953202
5-chloro-N-(4-fluorobenzo[d]thiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582037
5-chloro-N-(4,6-difluorobenzo[d]thiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582161
N-[3-(1-imidazolyl)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-chloro-2-thenamide
CID 18589831
4-fluoro-2-[4-(1-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
CID 25284535

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide (CID 30868514) is 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide is O=C(c1cc(Cl)sc1Cl)N(CCn1cccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide?
The InChIKey is RCUVPNYNEOWUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4OS2/c18-13-9-10(15(19)27-13)16(25)24(8-7-23-6-2-5-21-23)17-22-14-11(20)3-1-4-12(14)26-17/h1-6,9H,7-8H2.
What are the key properties of 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide?
2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)thiophene-3-carboxamide is sourced from PubChem (CID 30868514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).