N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C26H30N4O6S3 — CID 94003862

IUPACN-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H](CCSC)NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIInChI=1S/C26H30N4O6S3/c1-35-20-8-6-18(7-9-20)23-17-38-26(28-23)29-25(32)22(10-15-37-2)27-24(31)19-4-3-5-21(16-19)39(33,34)30-11-13-36-14-12-30/h3-9,16-17,22H,10-15H2,1-2H3,(H,27,31)(H,28,29,32)/t22-/m1/s1
InChIKeyIXLKFGDRZALHPE-JOCHJYFZSA-N
MW590.75 g/mol
LogP3.33
Rot. Bonds11

About N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 94003862) has the molecular formula C26H30N4O6S3 and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID94003862
Molecular FormulaC26H30N4O6S3
Molecular Weight590.75 g/mol
Exact Mass590.13
IUPAC NameN-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@@H](CCSC)NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIInChI=1S/C26H30N4O6S3/c1-35-20-8-6-18(7-9-20)23-17-38-26(28-23)29-25(32)22(10-15-37-2)27-24(31)19-4-3-5-21(16-19)39(33,34)30-11-13-36-14-12-30/h3-9,16-17,22H,10-15H2,1-2H3,(H,27,31)(H,28,29,32)/t22-/m1/s1
InChIKeyIXLKFGDRZALHPE-JOCHJYFZSA-N
XLogP3.33
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 40786677
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
2-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-morpholin-4-ylsulfonylbenzamide
CID 27845372
3-morpholin-4-ylsulfonyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 4852314
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 23931904
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2562086
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 98419551

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 94003862) is N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is COc1ccc(-c2csc(NC(=O)[C@@H](CCSC)NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1.
What is the InChIKey of N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IXLKFGDRZALHPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N4O6S3/c1-35-20-8-6-18(7-9-20)23-17-38-26(28-23)29-25(32)22(10-15-37-2)27-24(31)19-4-3-5-21(16-19)39(33,34)30-11-13-36-14-12-30/h3-9,16-17,22H,10-15H2,1-2H3,(H,27,31)(H,28,29,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 590.75 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 94003862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).