N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide

C28H33N7O3S — CID 150463525

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C28H33N7O3S/c1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5/h6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37)
InChIKeyHQGUWUNXJMGLMA-UHFFFAOYSA-N
MW547.69 g/mol
LogP5.34
Rot. Bonds9

About N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide

N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 150463525) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
PubChem CID150463525
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C28H33N7O3S/c1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5/h6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37)
InChIKeyHQGUWUNXJMGLMA-UHFFFAOYSA-N
XLogP5.34
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide (CID 150463525) is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
The InChIKey is HQGUWUNXJMGLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5/h6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide?
N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 547.69 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 150463525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).