1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

C17H28N4O2S2 — CID 55733412

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(Cc2csc(C(C)(C)C)n2)c1C
InChIInChI=1S/C17H28N4O2S2/c1-8-20(9-2)25(22,23)15-12(3)19-21(13(15)4)10-14-11-24-16(18-14)17(5,6)7/h11H,8-10H2,1-7H3
InChIKeyKMZWRXMVNOQOTI-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 55733412) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID55733412
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(Cc2csc(C(C)(C)C)n2)c1C
InChIInChI=1S/C17H28N4O2S2/c1-8-20(9-2)25(22,23)15-12(3)19-21(13(15)4)10-14-11-24-16(18-14)17(5,6)7/h11H,8-10H2,1-7H3
InChIKeyKMZWRXMVNOQOTI-UHFFFAOYSA-N
XLogP3.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (CID 55733412) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is CCN(CC)S(=O)(=O)c1c(C)nn(Cc2csc(C(C)(C)C)n2)c1C.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is KMZWRXMVNOQOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-8-20(9-2)25(22,23)15-12(3)19-21(13(15)4)10-14-11-24-16(18-14)17(5,6)7/h11H,8-10H2,1-7H3.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 384.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 55733412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).