N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide

C13H25N3O2S2 — CID 70891087

IUPACN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
SMILESCN[C@H](CN(C)S(=O)(=O)c1sc(C)nc1C)C(C)(C)C
InChIInChI=1S/C13H25N3O2S2/c1-9-12(19-10(2)15-9)20(17,18)16(7)8-11(14-6)13(3,4)5/h11,14H,8H2,1-7H3/t11-/m1/s1
InChIKeyYEFQQNLASCRCMB-LLVKDONJSA-N
MW319.50 g/mol
LogP2.01
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide

N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 70891087) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
PubChem CID70891087
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC NameN-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
SMILESCN[C@H](CN(C)S(=O)(=O)c1sc(C)nc1C)C(C)(C)C
InChIInChI=1S/C13H25N3O2S2/c1-9-12(19-10(2)15-9)20(17,18)16(7)8-11(14-6)13(3,4)5/h11,14H,8H2,1-7H3/t11-/m1/s1
InChIKeyYEFQQNLASCRCMB-LLVKDONJSA-N
XLogP2.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide (CID 70891087) is N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide is CN[C@H](CN(C)S(=O)(=O)c1sc(C)nc1C)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is YEFQQNLASCRCMB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-9-12(19-10(2)15-9)20(17,18)16(7)8-11(14-6)13(3,4)5/h11,14H,8H2,1-7H3/t11-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 319.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 70891087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).