2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

C15H19N3O4S2 — CID 4595846

IUPAC2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C15H19N3O4S2/c1-9-4-5-11-13(8-9)23-15(17-11)18-14(20)12(16-10(2)19)6-7-24(3,21)22/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18,20)
InChIKeyMXYGZGDPJZAEJW-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.48
Rot. Bonds6

About 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (PubChem CID 4595846) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
PubChem CID4595846
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C15H19N3O4S2/c1-9-4-5-11-13(8-9)23-15(17-11)18-14(20)12(16-10(2)19)6-7-24(3,21)22/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18,20)
InChIKeyMXYGZGDPJZAEJW-UHFFFAOYSA-N
XLogP1.48
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 43101771
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 107470948
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
CID 4121059
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (2R)-2-methylpentanoate
CID 2357128

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (CID 4595846) is 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The InChIKey is MXYGZGDPJZAEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-9-4-5-11-13(8-9)23-15(17-11)18-14(20)12(16-10(2)19)6-7-24(3,21)22/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18,20).
What are the key properties of 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide has a molecular weight of 369.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 4595846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).