ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate

C24H33N7O3S — CID 150036815

IUPACethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C(C)C)s2)ccn1
InChIInChI=1S/C24H33N7O3S/c1-7-34-23(33)27-19-12-16(10-11-25-19)8-9-17-14-26-22(35-17)29-21(32)28-20-13-18(24(4,5)6)30-31(20)15(2)3/h10-15H,7-9H2,1-6H3,(H,25,27,33)(H2,26,28,29,32)
InChIKeyDIKVVIXPYXFIDT-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.61
Rot. Bonds8

About ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate

ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 150036815) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID150036815
Molecular FormulaC24H33N7O3S
Molecular Weight499.64 g/mol
Exact Mass499.24
IUPAC Nameethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C(C)C)s2)ccn1
InChIInChI=1S/C24H33N7O3S/c1-7-34-23(33)27-19-12-16(10-11-25-19)8-9-17-14-26-22(35-17)29-21(32)28-20-13-18(24(4,5)6)30-31(20)15(2)3/h10-15H,7-9H2,1-6H3,(H,25,27,33)(H2,26,28,29,32)
InChIKeyDIKVVIXPYXFIDT-UHFFFAOYSA-N
XLogP5.61
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.61
H-Bond Donors ≤ 53
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
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{4-[2-(Pyridin-4-Ylmethoxy)ethyl]-1,3-Thiazol-2-Yl}urea
CID 51035420
Ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
CID 57328694
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
[4-[2-(1,3-Thiazol-2-yl)pyrazol-3-yl]-2-pyridinyl]urea
CID 69086177
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 ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (CID 150036815) is ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C(C)C)s2)ccn1.
What is the InChIKey of ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is DIKVVIXPYXFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-7-34-23(33)27-19-12-16(10-11-25-19)8-9-17-14-26-22(35-17)29-21(32)28-20-13-18(24(4,5)6)30-31(20)15(2)3/h10-15H,7-9H2,1-6H3,(H,25,27,33)(H2,26,28,29,32).
What are the key properties of ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 499.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[2-[(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 150036815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).