N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C30H30N6OS — CID 51351510

IUPACN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C30H30N6OS/c1-19-8-9-21(11-26(19)34-29-35-27(17-38-29)22-7-6-10-31-15-22)28(37)33-24-12-23(30(3,4)5)13-25(14-24)36-16-20(2)32-18-36/h6-18H,1-5H3,(H,33,37)(H,34,35)
InChIKeyYKDNQUNPTIJKCH-UHFFFAOYSA-N
MW522.68 g/mol
LogP7.30
Rot. Bonds6

About N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51351510) has the molecular formula C30H30N6OS and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51351510
Molecular FormulaC30H30N6OS
Molecular Weight522.68 g/mol
Exact Mass522.22
IUPAC NameN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C30H30N6OS/c1-19-8-9-21(11-26(19)34-29-35-27(17-38-29)22-7-6-10-31-15-22)28(37)33-24-12-23(30(3,4)5)13-25(14-24)36-16-20(2)32-18-36/h6-18H,1-5H3,(H,33,37)(H,34,35)
InChIKeyYKDNQUNPTIJKCH-UHFFFAOYSA-N
XLogP7.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51351510) is N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(C)(C)C)c2)cn1.
What is the InChIKey of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is YKDNQUNPTIJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6OS/c1-19-8-9-21(11-26(19)34-29-35-27(17-38-29)22-7-6-10-31-15-22)28(37)33-24-12-23(30(3,4)5)13-25(14-24)36-16-20(2)32-18-36/h6-18H,1-5H3,(H,33,37)(H,34,35).
What are the key properties of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 522.68 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51351510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).