3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide

C23H32N4O2S2 — CID 144612117

IUPAC3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(COCCCS(C)(C)C)nc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H32N4O2S2/c1-17(2)24-22(28)19-14-27(16-29-12-9-13-31(3,4)5)26-21(19)23-25-20(15-30-23)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,9,12-13,16H2,1-5H3,(H,24,28)
InChIKeyUQSPWVOSEKJWRU-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.87
Rot. Bonds10

About 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide

3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide (PubChem CID 144612117) has the molecular formula C23H32N4O2S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide
PubChem CID144612117
Molecular FormulaC23H32N4O2S2
Molecular Weight460.67 g/mol
Exact Mass460.20
IUPAC Name3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(COCCCS(C)(C)C)nc1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H32N4O2S2/c1-17(2)24-22(28)19-14-27(16-29-12-9-13-31(3,4)5)26-21(19)23-25-20(15-30-23)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,9,12-13,16H2,1-5H3,(H,24,28)
InChIKeyUQSPWVOSEKJWRU-UHFFFAOYSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide (CID 144612117) is 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide is CC(C)NC(=O)c1cn(COCCCS(C)(C)C)nc1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide?
The InChIKey is UQSPWVOSEKJWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S2/c1-17(2)24-22(28)19-14-27(16-29-12-9-13-31(3,4)5)26-21(19)23-25-20(15-30-23)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,9,12-13,16H2,1-5H3,(H,24,28).
What are the key properties of 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide?
3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide has a molecular weight of 460.67 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-1,3-thiazol-2-yl)-N-propan-2-yl-1-[3-(trimethyl-λ4-sulfanyl)propoxymethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144612117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).