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

C22H29N7O3S — CID 147745217

IUPACethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C)s2)ccn1
InChIInChI=1S/C22H29N7O3S/c1-6-32-21(31)25-17-11-14(9-10-23-17)7-8-15-13-24-20(33-15)27-19(30)26-18-12-16(22(2,3)4)28-29(18)5/h9-13H,6-8H2,1-5H3,(H,23,25,31)(H2,24,26,27,30)
InChIKeyHBDCPUUOWFIFCC-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.57
Rot. Bonds7

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

ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 147745217) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID147745217
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Nameethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C)s2)ccn1
InChIInChI=1S/C22H29N7O3S/c1-6-32-21(31)25-17-11-14(9-10-23-17)7-8-15-13-24-20(33-15)27-19(30)26-18-12-16(22(2,3)4)28-29(18)5/h9-13H,6-8H2,1-5H3,(H,23,25,31)(H2,24,26,27,30)
InChIKeyHBDCPUUOWFIFCC-UHFFFAOYSA-N
XLogP4.57
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.57
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-methylpyrazol-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-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (CID 147745217) is ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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)s2)ccn1.
What is the InChIKey of ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is HBDCPUUOWFIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-6-32-21(31)25-17-11-14(9-10-23-17)7-8-15-13-24-20(33-15)27-19(30)26-18-12-16(22(2,3)4)28-29(18)5/h9-13H,6-8H2,1-5H3,(H,23,25,31)(H2,24,26,27,30).
What are the key properties of ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
ethyl N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 471.59 g/mol, XLogP of 4.57, 7 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-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 147745217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).