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

C25H27ClN4O5S2 — CID 2562086

IUPACN-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H27ClN4O5S2/c1-16(2)22(24(32)29-25-27-21(15-36-25)19-8-3-4-9-20(19)26)28-23(31)17-6-5-7-18(14-17)37(33,34)30-10-12-35-13-11-30/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m1/s1
InChIKeyKVEKYUXSZLWFBI-JOCHJYFZSA-N
MW563.10 g/mol
LogP3.88
Rot. Bonds8

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

N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2562086) has the molecular formula C25H27ClN4O5S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2562086
Molecular FormulaC25H27ClN4O5S2
Molecular Weight563.10 g/mol
Exact Mass562.11
IUPAC NameN-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H27ClN4O5S2/c1-16(2)22(24(32)29-25-27-21(15-36-25)19-8-3-4-9-20(19)26)28-23(31)17-6-5-7-18(14-17)37(33,34)30-10-12-35-13-11-30/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m1/s1
InChIKeyKVEKYUXSZLWFBI-JOCHJYFZSA-N
XLogP3.88
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
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CID 35018899
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55944392
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
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N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
(E)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16547893
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
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CID 45353538
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2562086) is N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KVEKYUXSZLWFBI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27ClN4O5S2/c1-16(2)22(24(32)29-25-27-21(15-36-25)19-8-3-4-9-20(19)26)28-23(31)17-6-5-7-18(14-17)37(33,34)30-10-12-35-13-11-30/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 563.10 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2562086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).