N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

C23H28N4O4S2 — CID 15945145

IUPACN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C23H28N4O4S2/c1-5-27(6-2)33(30,31)17-11-9-10-16(14-17)21(28)25-20(15(3)4)22(29)26-23-24-18-12-7-8-13-19(18)32-23/h7-15,20H,5-6H2,1-4H3,(H,25,28)(H,24,26,29)/t20-/m0/s1
InChIKeyUHQOKBNVIDWMQH-FQEVSTJZSA-N
MW488.64 g/mol
LogP3.72
Rot. Bonds9

About N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (PubChem CID 15945145) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
PubChem CID15945145
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C23H28N4O4S2/c1-5-27(6-2)33(30,31)17-11-9-10-16(14-17)21(28)25-20(15(3)4)22(29)26-23-24-18-12-7-8-13-19(18)32-23/h7-15,20H,5-6H2,1-4H3,(H,25,28)(H,24,26,29)/t20-/m0/s1
InChIKeyUHQOKBNVIDWMQH-FQEVSTJZSA-N
XLogP3.72
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(diethylsulfamoyl)-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2408560
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2126506
3-(diethylsulfamoyl)-N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2110705
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
3-(diethylsulfamoyl)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2488897
3-(diethylsulfamoyl)-N-[(2S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide
CID 40943560
N-[(2R)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127097
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (CID 15945145) is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The InChIKey is UHQOKBNVIDWMQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-5-27(6-2)33(30,31)17-11-9-10-16(14-17)21(28)25-20(15(3)4)22(29)26-23-24-18-12-7-8-13-19(18)32-23/h7-15,20H,5-6H2,1-4H3,(H,25,28)(H,24,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 488.64 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 15945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).