2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

C28H31N5O4S — CID 51035418

IUPAC2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36)
InChIKeyQUOWKTGPIJLRIN-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.66
Rot. Bonds10

About 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (PubChem CID 51035418) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
PubChem CID51035418
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36)
InChIKeyQUOWKTGPIJLRIN-UHFFFAOYSA-N
XLogP5.66
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (CID 51035418) is 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
The InChIKey is QUOWKTGPIJLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36).
What are the key properties of 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?
2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 533.65 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 51035418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).