4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide

C25H26N6O4S2 — CID 10459897

IUPAC4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(C(=O)NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C25H26N6O4S2/c1-25(2,3)20-14-21(27-23(33)28-24-26-19(15-36-24)16-8-6-5-7-9-16)31(29-20)18-12-10-17(11-13-18)22(32)30-37(4,34)35/h5-15H,1-4H3,(H,30,32)(H2,26,27,28,33)
InChIKeySGAVOICDYXIXQA-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.63
Rot. Bonds6

About 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide

4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide (PubChem CID 10459897) has the molecular formula C25H26N6O4S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide
PubChem CID10459897
Molecular FormulaC25H26N6O4S2
Molecular Weight538.66 g/mol
Exact Mass538.15
IUPAC Name4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(C(=O)NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C25H26N6O4S2/c1-25(2,3)20-14-21(27-23(33)28-24-26-19(15-36-24)16-8-6-5-7-9-16)31(29-20)18-12-10-17(11-13-18)22(32)30-37(4,34)35/h5-15H,1-4H3,(H,30,32)(H2,26,27,28,33)
InChIKeySGAVOICDYXIXQA-UHFFFAOYSA-N
XLogP4.63
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide (CID 10459897) is 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide is CC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(C(=O)NS(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is SGAVOICDYXIXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S2/c1-25(2,3)20-14-21(27-23(33)28-24-26-19(15-36-24)16-8-6-5-7-9-16)31(29-20)18-12-10-17(11-13-18)22(32)30-37(4,34)35/h5-15H,1-4H3,(H,30,32)(H2,26,27,28,33).
What are the key properties of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?
4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 538.66 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 10459897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).