4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide

C21H23ClN2OS — CID 55904712

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
SMILESCC(C)(CNC(=O)CCCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2OS/c1-21(2,15-10-12-16(22)13-11-15)14-23-19(25)8-5-9-20-24-17-6-3-4-7-18(17)26-20/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,25)
InChIKeyKCVIGLVMYVRUKQ-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.37
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide (PubChem CID 55904712) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
PubChem CID55904712
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
SMILESCC(C)(CNC(=O)CCCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2OS/c1-21(2,15-10-12-16(22)13-11-15)14-23-19(25)8-5-9-20-24-17-6-3-4-7-18(17)26-20/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,25)
InChIKeyKCVIGLVMYVRUKQ-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 24543254
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide (CID 55904712) is 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide is CC(C)(CNC(=O)CCCc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide?
The InChIKey is KCVIGLVMYVRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-21(2,15-10-12-16(22)13-11-15)14-23-19(25)8-5-9-20-24-17-6-3-4-7-18(17)26-20/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide has a molecular weight of 386.95 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide is sourced from PubChem (CID 55904712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).