3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide

C18H21N3O3S3 — CID 5308688

IUPAC3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1
InChIInChI=1S/C18H21N3O3S3/c1-11(2)17(18(22)19-10-13-5-4-8-25-13)21-27(23,24)14-6-7-15-16(9-14)26-12(3)20-15/h4-9,11,17,21H,10H2,1-3H3,(H,19,22)
InChIKeyNJHPYKPHAVUJQL-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.29
Rot. Bonds7

About 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide

3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 5308688) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID5308688
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC Name3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1
InChIInChI=1S/C18H21N3O3S3/c1-11(2)17(18(22)19-10-13-5-4-8-25-13)21-27(23,24)14-6-7-15-16(9-14)26-12(3)20-15/h4-9,11,17,21H,10H2,1-3H3,(H,19,22)
InChIKeyNJHPYKPHAVUJQL-UHFFFAOYSA-N
XLogP3.29
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide (CID 5308688) is 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1.
What is the InChIKey of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is NJHPYKPHAVUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-11(2)17(18(22)19-10-13-5-4-8-25-13)21-27(23,24)14-6-7-15-16(9-14)26-12(3)20-15/h4-9,11,17,21H,10H2,1-3H3,(H,19,22).
What are the key properties of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide?
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 423.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 5308688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).