N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

C24H24N4O2S — CID 44522135

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCc1ncc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)CC2)s1
InChIInChI=1S/C24H24N4O2S/c1-16-25-14-20(31-16)15-28-12-10-17(11-13-28)23(29)26-19-8-6-18(7-9-19)24-27-21-4-2-3-5-22(21)30-24/h2-9,14,17H,10-13,15H2,1H3,(H,26,29)
InChIKeyBPQALJZGAUTGLW-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.11
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 44522135) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID44522135
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCc1ncc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)CC2)s1
InChIInChI=1S/C24H24N4O2S/c1-16-25-14-20(31-16)15-28-12-10-17(11-13-28)23(29)26-19-8-6-18(7-9-19)24-27-21-4-2-3-5-22(21)30-24/h2-9,14,17H,10-13,15H2,1H3,(H,26,29)
InChIKeyBPQALJZGAUTGLW-UHFFFAOYSA-N
XLogP5.11
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide (CID 44522135) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide is Cc1ncc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)CC2)s1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is BPQALJZGAUTGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-25-14-20(31-16)15-28-12-10-17(11-13-28)23(29)26-19-8-6-18(7-9-19)24-27-21-4-2-3-5-22(21)30-24/h2-9,14,17H,10-13,15H2,1H3,(H,26,29).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 44522135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).