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

C27H31N7O3S — CID 158800775

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)c1
InChIInChI=1S/C27H31N7O3S/c1-17-6-5-7-19(12-17)34-23(14-21(33-34)27(2,3)4)31-25(37)32-26-29-15-20(38-26)9-8-18-10-11-28-22(13-18)30-24(36)16-35/h5-7,10-15,35H,8-9,16H2,1-4H3,(H,28,30,36)(H2,29,31,32,37)
InChIKeyXYJIELYQZKBECZ-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.69
Rot. Bonds8

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

N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (PubChem CID 158800775) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
PubChem CID158800775
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)c1
InChIInChI=1S/C27H31N7O3S/c1-17-6-5-7-19(12-17)34-23(14-21(33-34)27(2,3)4)31-25(37)32-26-29-15-20(38-26)9-8-18-10-11-28-22(13-18)30-24(36)16-35/h5-7,10-15,35H,8-9,16H2,1-4H3,(H,28,30,36)(H2,29,31,32,37)
InChIKeyXYJIELYQZKBECZ-UHFFFAOYSA-N
XLogP4.69
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-(1,3-Thiazol-2-Yl)urea
CID 51035417
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2464044
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
CID 72721107
N-{4-[2-(2-{3-[5-tert-Butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-thiazol-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 148433438
N-[4-[2-[2-[[5-tert-butyl-2-(3-fluoropholyl)pyrazol-3-yl]carbamoylamino]thiazol-5-yl]ethyl]-2-pyridyl]-2-hydroxy-acetamide
CID 150356162
1-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-3-[5-(2-pyridin-4-yl-ethyl)-thiazol-2-yl]-urea
CID 151283344
1-[5-tert-Butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-3-[5-(2-pyridin-4-yl-ethyl)-thiazol-2-yl]-urea
CID 152241138
N-{4-[2-(2-{3-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-thiazol-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 156239911
1-{5-[2-(2-Amino-pyridin-yl)-ethyl]-thiazol-2-yl}-3-[5-tert-butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-urea
CID 156239969
US9763922, Example 110
CID 121373016
1-[1-methyl-3-(3-thiazol-5-yl-anilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373158
Cyclopropanecarboxylic acid [4-(2-{2-[3-(5-tert-butyl-2-cyclopropylmethyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-amide
CID 147411992

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (CID 158800775) is N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)c1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The InChIKey is XYJIELYQZKBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-17-6-5-7-19(12-17)34-23(14-21(33-34)27(2,3)4)31-25(37)32-26-29-15-20(38-26)9-8-18-10-11-28-22(13-18)30-24(36)16-35/h5-7,10-15,35H,8-9,16H2,1-4H3,(H,28,30,36)(H2,29,31,32,37).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide has a molecular weight of 533.66 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 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-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is sourced from PubChem (CID 158800775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).