N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide

C21H23ClN4O2 — CID 53000017

IUPACN-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc2oc(CN3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nc2c1
InChIInChI=1S/C21H23ClN4O2/c1-14-6-7-19-18(12-14)23-20(28-19)13-25-8-10-26(11-9-25)21(27)24-17-5-3-4-16(22)15(17)2/h3-7,12H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyJIBIJIRPTQQSJQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.45
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide

N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 53000017) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
PubChem CID53000017
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc2oc(CN3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nc2c1
InChIInChI=1S/C21H23ClN4O2/c1-14-6-7-19-18(12-14)23-20(28-19)13-25-8-10-26(11-9-25)21(27)24-17-5-3-4-16(22)15(17)2/h3-7,12H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyJIBIJIRPTQQSJQ-UHFFFAOYSA-N
XLogP4.45
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluorophenyl)-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53078519
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
2-[[4-[(2-methoxy-5-methylphenyl)carbamoyl]piperazin-1-yl]methyl]-N,N-dimethyl-1,3-benzoxazole-5-carboxamide
CID 46383285
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 53078506
N-(2,4-dichlorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
CID 87013030
N-[(2S)-butan-2-yl]-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 93072289
N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 20955791
4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 52999883
N-(3-methoxyphenyl)-4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53085289
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
CID 4152231
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111834

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide (CID 53000017) is N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide is Cc1ccc2oc(CN3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nc2c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is JIBIJIRPTQQSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-6-7-19-18(12-14)23-20(28-19)13-25-8-10-26(11-9-25)21(27)24-17-5-3-4-16(22)15(17)2/h3-7,12H,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide?
N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 53000017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).