(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide

C26H30N6O5S2 — CID 11692665

IUPAC(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide
SMILESCc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2s1
InChIInChI=1S/C26H30N6O5S2/c1-16(2)31-39(36,37)22-10-6-19(7-11-22)28-25(35)30-23(12-18-4-8-21(33)9-5-18)24(34)27-13-20-15-32-14-17(3)38-26(32)29-20/h4-11,14-16,23,31,33H,12-13H2,1-3H3,(H,27,34)(H2,28,30,35)/t23-/m0/s1
InChIKeyNEQWUSNHKXJRTB-QHCPKHFHSA-N
MW570.70 g/mol
LogP3.15
Rot. Bonds10

About (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide

(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide (PubChem CID 11692665) has the molecular formula C26H30N6O5S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide
PubChem CID11692665
Molecular FormulaC26H30N6O5S2
Molecular Weight570.70 g/mol
Exact Mass570.17
IUPAC Name(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide
SMILESCc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2s1
InChIInChI=1S/C26H30N6O5S2/c1-16(2)31-39(36,37)22-10-6-19(7-11-22)28-25(35)30-23(12-18-4-8-21(33)9-5-18)24(34)27-13-20-15-32-14-17(3)38-26(32)29-20/h4-11,14-16,23,31,33H,12-13H2,1-3H3,(H,27,34)(H2,28,30,35)/t23-/m0/s1
InChIKeyNEQWUSNHKXJRTB-QHCPKHFHSA-N
XLogP3.15
TPSA153.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide with MolForge

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Related Compounds

methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 11670748
(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
CID 71496983
(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
CID 137435044
(2S)-2-(carbamoylamino)-4-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219440
(2R)-2-acetamido-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 9219372
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435097
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide (CID 11692665) is (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide is Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)nc2s1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide?
The InChIKey is NEQWUSNHKXJRTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O5S2/c1-16(2)31-39(36,37)22-10-6-19(7-11-22)28-25(35)30-23(12-18-4-8-21(33)9-5-18)24(34)27-13-20-15-32-14-17(3)38-26(32)29-20/h4-11,14-16,23,31,33H,12-13H2,1-3H3,(H,27,34)(H2,28,30,35)/t23-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide?
(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide has a molecular weight of 570.70 g/mol, XLogP of 3.15, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 11692665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).