N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C18H19N3O2S2 — CID 46432293

IUPACN-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S2/c1-12(20-18(23)15-8-5-11-24-15)17(22)19-10-4-9-16-21-13-6-2-3-7-14(13)25-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyYGEHYBXBQCPMDS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.23
Rot. Bonds7

About N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 46432293) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID46432293
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC NameN-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S2/c1-12(20-18(23)15-8-5-11-24-15)17(22)19-10-4-9-16-21-13-6-2-3-7-14(13)25-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyYGEHYBXBQCPMDS-UHFFFAOYSA-N
XLogP3.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]thiophene-2-carboxamide
CID 64517630
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41247806
N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
N-[1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]thiophene-2-carboxamide
CID 51301332
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
N-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51302369
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 46432293) is N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1cccs1)C(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is YGEHYBXBQCPMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-12(20-18(23)15-8-5-11-24-15)17(22)19-10-4-9-16-21-13-6-2-3-7-14(13)25-16/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46432293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).