1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

C19H25N5O3S2 — CID 52713789

IUPAC1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c1C
InChIInChI=1S/C19H25N5O3S2/c1-7-22(6)29(26,27)18-13(3)21-23(15(18)5)11-17(25)16-10-12(2)24(14(16)4)19-20-8-9-28-19/h8-10H,7,11H2,1-6H3
InChIKeyZGGBVKYRRKHPGM-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.89
Rot. Bonds7

About 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 52713789) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID52713789
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c1C
InChIInChI=1S/C19H25N5O3S2/c1-7-22(6)29(26,27)18-13(3)21-23(15(18)5)11-17(25)16-10-12(2)24(14(16)4)19-20-8-9-28-19/h8-10H,7,11H2,1-6H3
InChIKeyZGGBVKYRRKHPGM-UHFFFAOYSA-N
XLogP2.89
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (CID 52713789) is 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is CCN(C)S(=O)(=O)c1c(C)nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c1C.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is ZGGBVKYRRKHPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-7-22(6)29(26,27)18-13(3)21-23(15(18)5)11-17(25)16-10-12(2)24(14(16)4)19-20-8-9-28-19/h8-10H,7,11H2,1-6H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 435.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 52713789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).