5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

C16H18ClN5O — CID 121376019

IUPAC5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCc1cn(-c2cc(Cl)cc3nc(N4CCNC[C@@H]4C)oc23)cn1
InChIInChI=1S/C16H18ClN5O/c1-10-8-21(9-19-10)14-6-12(17)5-13-15(14)23-16(20-13)22-4-3-18-7-11(22)2/h5-6,8-9,11,18H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyZKQPONCLLOCGED-NSHDSACASA-N
MW331.81 g/mol
LogP2.77
Rot. Bonds2

About 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 121376019) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID121376019
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCc1cn(-c2cc(Cl)cc3nc(N4CCNC[C@@H]4C)oc23)cn1
InChIInChI=1S/C16H18ClN5O/c1-10-8-21(9-19-10)14-6-12(17)5-13-15(14)23-16(20-13)22-4-3-18-7-11(22)2/h5-6,8-9,11,18H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyZKQPONCLLOCGED-NSHDSACASA-N
XLogP2.77
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050
5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
CID 121331198
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429
5-chloro-6-methyl-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 121331070
5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160502135
5-methyl-2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-1,3-benzoxazole
CID 121331437
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160591467
2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331314
5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
CID 121331361

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (CID 121376019) is 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is Cc1cn(-c2cc(Cl)cc3nc(N4CCNC[C@@H]4C)oc23)cn1.
What is the InChIKey of 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is ZKQPONCLLOCGED-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-10-8-21(9-19-10)14-6-12(17)5-13-15(14)23-16(20-13)22-4-3-18-7-11(22)2/h5-6,8-9,11,18H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 331.81 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 121376019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).