5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C19H17ClN4OS2 — CID 18589831

IUPAC5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C19H17ClN4OS2/c1-13-4-2-5-14-17(13)22-19(27-14)24(10-3-9-23-11-8-21-12-23)18(25)15-6-7-16(20)26-15/h2,4-8,11-12H,3,9-10H2,1H3
InChIKeyNWUBDRMVNTUSKA-UHFFFAOYSA-N
MW416.96 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 18589831) has the molecular formula C19H17ClN4OS2 and a molecular weight of 416.96 g/mol. Its IUPAC name is 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID18589831
Molecular FormulaC19H17ClN4OS2
Molecular Weight416.96 g/mol
Exact Mass416.05
IUPAC Name5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)nc12
InChIInChI=1S/C19H17ClN4OS2/c1-13-4-2-5-14-17(13)22-19(27-14)24(10-3-9-23-11-8-21-12-23)18(25)15-6-7-16(20)26-15/h2,4-8,11-12H,3,9-10H2,1H3
InChIKeyNWUBDRMVNTUSKA-UHFFFAOYSA-N
XLogP5.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 18589831) is 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)nc12.
What is the InChIKey of 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is NWUBDRMVNTUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS2/c1-13-4-2-5-14-17(13)22-19(27-14)24(10-3-9-23-11-8-21-12-23)18(25)15-6-7-16(20)26-15/h2,4-8,11-12H,3,9-10H2,1H3.
What are the key properties of 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 416.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18589831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).