2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile

C17H12ClN5O2S — CID 176518957

IUPAC2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile
SMILESCC1C(=C=O)NCCN1c1nc2cc(Cl)cc(-c3ncc(C#N)s3)c2o1
InChIInChI=1S/C17H12ClN5O2S/c1-9-14(8-24)20-2-3-23(9)17-22-13-5-10(18)4-12(15(13)25-17)16-21-7-11(6-19)26-16/h4-5,7,9,20H,2-3H2,1H3
InChIKeyGTXSOKDAADKSOL-UHFFFAOYSA-N
MW385.84 g/mol
LogP2.99
Rot. Bonds2

About 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile

2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 176518957) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile
PubChem CID176518957
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile
SMILESCC1C(=C=O)NCCN1c1nc2cc(Cl)cc(-c3ncc(C#N)s3)c2o1
InChIInChI=1S/C17H12ClN5O2S/c1-9-14(8-24)20-2-3-23(9)17-22-13-5-10(18)4-12(15(13)25-17)16-21-7-11(6-19)26-16/h4-5,7,9,20H,2-3H2,1H3
InChIKeyGTXSOKDAADKSOL-UHFFFAOYSA-N
XLogP2.99
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
CID 176541870
tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331276
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429
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-methylsulfonyl-1,3-benzoxazole
CID 121331050
[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone
CID 150608264
[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-methyl-2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-1,3-benzoxazole
CID 121331437
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
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-chloro-6-methyl-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 121331070

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile (CID 176518957) is 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile is CC1C(=C=O)NCCN1c1nc2cc(Cl)cc(-c3ncc(C#N)s3)c2o1.
What is the InChIKey of 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is GTXSOKDAADKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c1-9-14(8-24)20-2-3-23(9)17-22-13-5-10(18)4-12(15(13)25-17)16-21-7-11(6-19)26-16/h4-5,7,9,20H,2-3H2,1H3.
What are the key properties of 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile?
2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 385.84 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-methyl-3-(oxomethylidene)piperazin-1-yl]-1,3-benzoxazol-7-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176518957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).