(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

C20H18N4OS2 — CID 35751476

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H18N4OS2/c1-13(22-20-24-16-9-5-6-10-17(16)27-20)18(25)21-11-15-12-26-19(23-15)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyHYSQDILSGWDQPR-ZDUSSCGKSA-N
MW394.53 g/mol
LogP4.54
Rot. Bonds6

About (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 35751476) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID35751476
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H18N4OS2/c1-13(22-20-24-16-9-5-6-10-17(16)27-20)18(25)21-11-15-12-26-19(23-15)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyHYSQDILSGWDQPR-ZDUSSCGKSA-N
XLogP4.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
2-hydroxy-2-phenyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 111536450
2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24684927
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 32981293
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
3-(1,3-benzothiazol-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazine-2-carboxamide
CID 24668934
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
2-(3,5-dimethylphenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 17165615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (CID 35751476) is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is C[C@H](Nc1nc2ccccc2s1)C(=O)NCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is HYSQDILSGWDQPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-13(22-20-24-16-9-5-6-10-17(16)27-20)18(25)21-11-15-12-26-19(23-15)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,21,25)(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 394.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 35751476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).