(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide

C16H21N3O3S3 — CID 26003582

IUPAC(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O3S3/c1-10(2)14(19-25(21,22)13-8-5-9-23-13)15(20)18-16-17-11-6-3-4-7-12(11)24-16/h5,8-10,14,19H,3-4,6-7H2,1-2H3,(H,17,18,20)/t14-/m0/s1
InChIKeyNUWNEVZTHIQNSX-AWEZNQCLSA-N
MW399.56 g/mol
LogP3.03
Rot. Bonds6

About (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 26003582) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID26003582
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC Name(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O3S3/c1-10(2)14(19-25(21,22)13-8-5-9-23-13)15(20)18-16-17-11-6-3-4-7-12(11)24-16/h5,8-10,14,19H,3-4,6-7H2,1-2H3,(H,17,18,20)/t14-/m0/s1
InChIKeyNUWNEVZTHIQNSX-AWEZNQCLSA-N
XLogP3.03
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(3R)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51929683
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41078842
3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
CID 24603971
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
(2S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(methanesulfonamido)propanamide
CID 94155244
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide (CID 26003582) is (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is NUWNEVZTHIQNSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-10(2)14(19-25(21,22)13-8-5-9-23-13)15(20)18-16-17-11-6-3-4-7-12(11)24-16/h5,8-10,14,19H,3-4,6-7H2,1-2H3,(H,17,18,20)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 399.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 26003582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).