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

C28H33N7O2S — CID 151242314

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C28H33N7O2S/c1-6-25(36)31-23-15-19(13-14-29-23)9-12-21-17-30-27(38-21)33-26(37)32-24-16-22(28(3,4)5)34-35(24)20-10-7-18(2)8-11-20/h7-8,10-11,13-17H,6,9,12H2,1-5H3,(H,29,31,36)(H2,30,32,33,37)
InChIKeyNQORHHCTJICXRR-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.11
Rot. Bonds8

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

N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]propanamide (PubChem CID 151242314) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 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]propanamide.

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]propanamide
PubChem CID151242314
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1
InChIInChI=1S/C28H33N7O2S/c1-6-25(36)31-23-15-19(13-14-29-23)9-12-21-17-30-27(38-21)33-26(37)32-24-16-22(28(3,4)5)34-35(24)20-10-7-18(2)8-11-20/h7-8,10-11,13-17H,6,9,12H2,1-5H3,(H,29,31,36)(H2,30,32,33,37)
InChIKeyNQORHHCTJICXRR-UHFFFAOYSA-N
XLogP6.11
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]propanamide?
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]propanamide (CID 151242314) is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is NQORHHCTJICXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-6-25(36)31-23-15-19(13-14-29-23)9-12-21-17-30-27(38-21)33-26(37)32-24-16-22(28(3,4)5)34-35(24)20-10-7-18(2)8-11-20/h7-8,10-11,13-17H,6,9,12H2,1-5H3,(H,29,31,36)(H2,30,32,33,37).
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]propanamide?
N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]propanamide has a molecular weight of 531.69 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]propanamide is sourced from PubChem (CID 151242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).