(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide

C27H25N5O5S2 — CID 155168953

IUPAC(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CNc3nc4ccccc4o3)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H25N5O5S2/c1-17-7-13-20(14-8-17)39(34,35)32-22(15-28-26-29-21-5-3-4-6-24(21)37-26)25(33)31-27-30-23(16-38-27)18-9-11-19(36-2)12-10-18/h3-14,16,22,32H,15H2,1-2H3,(H,28,29)(H,30,31,33)/t22-/m0/s1
InChIKeyUBIZWDFBZRJSAJ-QFIPXVFZSA-N
MW563.66 g/mol
LogP4.67
Rot. Bonds10

About (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide

(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 155168953) has the molecular formula C27H25N5O5S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID155168953
Molecular FormulaC27H25N5O5S2
Molecular Weight563.66 g/mol
Exact Mass563.13
IUPAC Name(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CNc3nc4ccccc4o3)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H25N5O5S2/c1-17-7-13-20(14-8-17)39(34,35)32-22(15-28-26-29-21-5-3-4-6-24(21)37-26)25(33)31-27-30-23(16-38-27)18-9-11-19(36-2)12-10-18/h3-14,16,22,32H,15H2,1-2H3,(H,28,29)(H,30,31,33)/t22-/m0/s1
InChIKeyUBIZWDFBZRJSAJ-QFIPXVFZSA-N
XLogP4.67
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941569
N-[4-[4-(1-methoxypropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155168802
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155169077
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 98403414
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 21167941
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 19133974
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2501062
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
4-(heptan-2-ylsulfamoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 87722263
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide (CID 155168953) is (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide is COc1ccc(-c2csc(NC(=O)[C@H](CNc3nc4ccccc4o3)NS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is UBIZWDFBZRJSAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N5O5S2/c1-17-7-13-20(14-8-17)39(34,35)32-22(15-28-26-29-21-5-3-4-6-24(21)37-26)25(33)31-27-30-23(16-38-27)18-9-11-19(36-2)12-10-18/h3-14,16,22,32H,15H2,1-2H3,(H,28,29)(H,30,31,33)/t22-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 563.66 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 155168953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).