[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone

C14H17ClN6O — CID 124589606

IUPAC[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2Cl)C[C@@H](C)N1
InChIInChI=1S/C14H17ClN6O/c1-9-6-20(7-10(2)17-9)14(22)12-4-3-11(5-13(12)15)21-8-16-18-19-21/h3-5,8-10,17H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNKEIQPZAUBPLDK-NXEZZACHSA-N
MW320.78 g/mol
LogP1.14
Rot. Bonds2

About [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone

[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124589606) has the molecular formula C14H17ClN6O and a molecular weight of 320.78 g/mol. Its IUPAC name is [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124589606
Molecular FormulaC14H17ClN6O
Molecular Weight320.78 g/mol
Exact Mass320.12
IUPAC Name[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2Cl)C[C@@H](C)N1
InChIInChI=1S/C14H17ClN6O/c1-9-6-20(7-10(2)17-9)14(22)12-4-3-11(5-13(12)15)21-8-16-18-19-21/h3-5,8-10,17H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNKEIQPZAUBPLDK-NXEZZACHSA-N
XLogP1.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 129381235
1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 126770633
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589210
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
3-[[2-chloro-4-(tetrazol-1-yl)benzoyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 154803232
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(tetrazol-1-yl)benzamide
CID 120945715
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42534769
1-(3-chloro-4-ethylphenyl)tetrazole
CID 71114240
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
CID 91797211

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 124589606) is [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2Cl)C[C@@H](C)N1.
What is the InChIKey of [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is NKEIQPZAUBPLDK-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17ClN6O/c1-9-6-20(7-10(2)17-9)14(22)12-4-3-11(5-13(12)15)21-8-16-18-19-21/h3-5,8-10,17H,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 320.78 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124589606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).