N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C21H17N3O2S2 — CID 55368191

IUPACN-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1cccs1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-19(11-12-22-20(26)18-10-5-13-27-18)23-15-7-2-1-6-14(15)21-24-16-8-3-4-9-17(16)28-21/h1-10,13H,11-12H2,(H,22,26)(H,23,25)
InChIKeyHFELOQXXCYNUBJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.78
Rot. Bonds6

About N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 55368191) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID55368191
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1cccs1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-19(11-12-22-20(26)18-10-5-13-27-18)23-15-7-2-1-6-14(15)21-24-16-8-3-4-9-17(16)28-21/h1-10,13H,11-12H2,(H,22,26)(H,23,25)
InChIKeyHFELOQXXCYNUBJ-UHFFFAOYSA-N
XLogP4.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 9117027
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16599570
N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499621
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 46809326
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[3-oxo-3-(pyridin-2-ylamino)propyl]thiophene-2-carboxamide
CID 51266033
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17316265

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 55368191) is N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(CCNC(=O)c1cccs1)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is HFELOQXXCYNUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-19(11-12-22-20(26)18-10-5-13-27-18)23-15-7-2-1-6-14(15)21-24-16-8-3-4-9-17(16)28-21/h1-10,13H,11-12H2,(H,22,26)(H,23,25).
What are the key properties of N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 55368191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).