5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide

C15H19ClN4O2 — CID 121331051

IUPAC5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
SMILESCC1CNCCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1
InChIInChI=1S/C15H19ClN4O2/c1-9-8-17-4-5-20(9)15-18-12-7-10(16)6-11(13(12)22-15)14(21)19(2)3/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyCLHPCKRWRNXFQQ-UHFFFAOYSA-N
MW322.80 g/mol
LogP1.98
Rot. Bonds2

About 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide

5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide (PubChem CID 121331051) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
PubChem CID121331051
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
SMILESCC1CNCCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1
InChIInChI=1S/C15H19ClN4O2/c1-9-8-17-4-5-20(9)15-18-12-7-10(16)6-11(13(12)22-15)14(21)19(2)3/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyCLHPCKRWRNXFQQ-UHFFFAOYSA-N
XLogP1.98
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide (CID 121331051) is 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide is CC1CNCCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1.
What is the InChIKey of 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide?
The InChIKey is CLHPCKRWRNXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-9-8-17-4-5-20(9)15-18-12-7-10(16)6-11(13(12)22-15)14(21)19(2)3/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide?
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide has a molecular weight of 322.80 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 121331051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).