2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide

C21H21N3O2S — CID 34743638

IUPAC2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-2-14-22-21(26)15-8-3-4-9-16(15)23-19(25)12-7-13-20-24-17-10-5-6-11-18(17)27-20/h2-6,8-11H,1,7,12-14H2,(H,22,26)(H,23,25)
InChIKeyKDDQJODZCNXTQL-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.17
Rot. Bonds8

About 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide

2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide (PubChem CID 34743638) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide
PubChem CID34743638
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-2-14-22-21(26)15-8-3-4-9-16(15)23-19(25)12-7-13-20-24-17-10-5-6-11-18(17)27-20/h2-6,8-11H,1,7,12-14H2,(H,22,26)(H,23,25)
InChIKeyKDDQJODZCNXTQL-UHFFFAOYSA-N
XLogP4.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
4-(1,3-benzothiazol-2-yl)-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 55340208
2-(butanoylamino)-N-prop-2-enylbenzamide
CID 4932304
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-(2-piperidin-1-ylsulfonylphenyl)butanamide
CID 55920587
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide (CID 34743638) is 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide?
The InChIKey is KDDQJODZCNXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-14-22-21(26)15-8-3-4-9-16(15)23-19(25)12-7-13-20-24-17-10-5-6-11-18(17)27-20/h2-6,8-11H,1,7,12-14H2,(H,22,26)(H,23,25).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide?
2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide has a molecular weight of 379.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 34743638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).