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

C29H35N7O3S — CID 152674214

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C29H35N7O3S/c1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5/h6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38)
InChIKeyZMEOOGRKZQQMAP-UHFFFAOYSA-N
MW561.71 g/mol
LogP5.73
Rot. Bonds10

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

N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide (PubChem CID 152674214) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 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]-3-methoxypropanamide.

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]-3-methoxypropanamide
PubChem CID152674214
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C29H35N7O3S/c1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5/h6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38)
InChIKeyZMEOOGRKZQQMAP-UHFFFAOYSA-N
XLogP5.73
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.73
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]-3-methoxypropanamide with MolForge

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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]-3-methoxypropanamide?
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]-3-methoxypropanamide (CID 152674214) is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide.
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]-3-methoxypropanamide?
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]-3-methoxypropanamide is COCCC(=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]-3-methoxypropanamide?
The InChIKey is ZMEOOGRKZQQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5/h6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38).
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]-3-methoxypropanamide?
N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide has a molecular weight of 561.71 g/mol, XLogP of 5.73, 10 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]-3-methoxypropanamide is sourced from PubChem (CID 152674214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).