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

C27H31N7O3S — CID 150834309

IUPACmethyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C27H31N7O3S/c1-17-6-9-19(10-7-17)34-23(15-21(33-34)27(2,3)4)31-24(35)32-25-29-16-20(38-25)11-8-18-12-13-28-22(14-18)30-26(36)37-5/h6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,36)(H2,29,31,32,35)
InChIKeyKMQKHJYMSCPWTJ-UHFFFAOYSA-N
MW533.66 g/mol
LogP5.94
Rot. Bonds7

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

methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 150834309) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID150834309
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Namemethyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C27H31N7O3S/c1-17-6-9-19(10-7-17)34-23(15-21(33-34)27(2,3)4)31-24(35)32-25-29-16-20(38-25)11-8-18-12-13-28-22(14-18)30-26(36)37-5/h6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,36)(H2,29,31,32,35)
InChIKeyKMQKHJYMSCPWTJ-UHFFFAOYSA-N
XLogP5.94
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (CID 150834309) is methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.
What is the InChIKey of methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is KMQKHJYMSCPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-17-6-9-19(10-7-17)34-23(15-21(33-34)27(2,3)4)31-24(35)32-25-29-16-20(38-25)11-8-18-12-13-28-22(14-18)30-26(36)37-5/h6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,36)(H2,29,31,32,35).
What are the key properties of methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 533.66 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 150834309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).