N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

C19H17N3OS3 — CID 41247806

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccs2)sc1C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C19H17N3OS3/c1-12-17(26-19(21-12)15-8-5-11-24-15)18(23)20-10-4-9-16-22-13-6-2-3-7-14(13)25-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,23)
InChIKeyYODRIXFKSUHALV-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.15
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 41247806) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
PubChem CID41247806
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccs2)sc1C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C19H17N3OS3/c1-12-17(26-19(21-12)15-8-5-11-24-15)18(23)20-10-4-9-16-22-13-6-2-3-7-14(13)25-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,23)
InChIKeyYODRIXFKSUHALV-UHFFFAOYSA-N
XLogP5.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 134040764
N-(5-hydroxy-4-methylpentyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 103861966
4-methyl-2-thiophen-2-yl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24517351
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46432293
N-[2-(3-chlorophenyl)ethyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 134048088
4-methyl-N-(pyridin-4-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 86911102
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 121122679
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90546415
N-[3-(1,3-benzothiazol-2-yl)propyl]pyrazine-2-carboxamide
CID 46426584
4-methyl-N'-(quinoline-2-carbonyl)-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 35065301
N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38900912

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (CID 41247806) is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccs2)sc1C(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is YODRIXFKSUHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-12-17(26-19(21-12)15-8-5-11-24-15)18(23)20-10-4-9-16-22-13-6-2-3-7-14(13)25-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 399.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 41247806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).