2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide

C24H29N5O4 — CID 46383285

IUPAC2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCN(Cc2nc3cc(C(=O)N(C)C)ccc3o2)CC1
InChIInChI=1S/C24H29N5O4/c1-16-5-7-20(32-4)18(13-16)26-24(31)29-11-9-28(10-12-29)15-22-25-19-14-17(23(30)27(2)3)6-8-21(19)33-22/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,31)
InChIKeyZOTQTLPMSMBCGP-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.20
Rot. Bonds5

About 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide

2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide (PubChem CID 46383285) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide
PubChem CID46383285
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCN(Cc2nc3cc(C(=O)N(C)C)ccc3o2)CC1
InChIInChI=1S/C24H29N5O4/c1-16-5-7-20(32-4)18(13-16)26-24(31)29-11-9-28(10-12-29)15-22-25-19-14-17(23(30)27(2)3)6-8-21(19)33-22/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,31)
InChIKeyZOTQTLPMSMBCGP-UHFFFAOYSA-N
XLogP3.20
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000002
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000017
ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate
CID 46383314
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 53078506
N-(2-fluorophenyl)-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53078519
N-(2-methoxy-5-methylphenyl)-4-[[3-(4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 53022682
1-ethyl-N,N-dimethyl-2-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzimidazole-5-carboxamide
CID 50823978
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
N-(2-methoxy-5-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185489
4-(1,3-benzoxazol-2-ylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 52999881
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide (CID 46383285) is 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide is COc1ccc(C)cc1NC(=O)N1CCN(Cc2nc3cc(C(=O)N(C)C)ccc3o2)CC1.
What is the InChIKey of 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is ZOTQTLPMSMBCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16-5-7-20(32-4)18(13-16)26-24(31)29-11-9-28(10-12-29)15-22-25-19-14-17(23(30)27(2)3)6-8-21(19)33-22/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,31).
What are the key properties of 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide?
2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 46383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).