(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

C13H21N3O3S2 — CID 96787601

IUPAC(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@@H](NS(C)(=O)=O)C(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H21N3O3S2/c1-9(15-21(3,18)19)13(17)16(2)8-12-14-10-6-4-5-7-11(10)20-12/h9,15H,4-8H2,1-3H3/t9-/m1/s1
InChIKeySURLWVRBZPDVKV-SECBINFHSA-N
MW331.46 g/mol
LogP0.92
Rot. Bonds5

About (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 96787601) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
PubChem CID96787601
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@@H](NS(C)(=O)=O)C(=O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H21N3O3S2/c1-9(15-21(3,18)19)13(17)16(2)8-12-14-10-6-4-5-7-11(10)20-12/h9,15H,4-8H2,1-3H3/t9-/m1/s1
InChIKeySURLWVRBZPDVKV-SECBINFHSA-N
XLogP0.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
3-amino-N,2-dimethyl-3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 119884767
2-amino-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 120670304
(2S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(methanesulfonamido)propanamide
CID 94155244
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 122144804
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 71981090
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)methanesulfonamide
CID 165441927
2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 82115074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (CID 96787601) is (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is C[C@@H](NS(C)(=O)=O)C(=O)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The InChIKey is SURLWVRBZPDVKV-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-9(15-21(3,18)19)13(17)16(2)8-12-14-10-6-4-5-7-11(10)20-12/h9,15H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 331.46 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 96787601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).