2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide

C22H26ClN5OS — CID 145309714

IUPAC2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCC(C)SN1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1
InChIInChI=1S/C22H26ClN5OS/c1-15(2)30-28-9-7-27(8-10-28)21-17(13-24)11-18(14-25-21)16-5-6-19(20(23)12-16)22(29)26(3)4/h5-6,11-12,14-15H,7-10H2,1-4H3
InChIKeyFQICTIHPAHBCCI-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.15
Rot. Bonds5

About 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide

2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 145309714) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID145309714
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCC(C)SN1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1
InChIInChI=1S/C22H26ClN5OS/c1-15(2)30-28-9-7-27(8-10-28)21-17(13-24)11-18(14-25-21)16-5-6-19(20(23)12-16)22(29)26(3)4/h5-6,11-12,14-15H,7-10H2,1-4H3
InChIKeyFQICTIHPAHBCCI-UHFFFAOYSA-N
XLogP4.15
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide (CID 145309714) is 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide is CC(C)SN1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1.
What is the InChIKey of 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is FQICTIHPAHBCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-15(2)30-28-9-7-27(8-10-28)21-17(13-24)11-18(14-25-21)16-5-6-19(20(23)12-16)22(29)26(3)4/h5-6,11-12,14-15H,7-10H2,1-4H3.
What are the key properties of 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 444.00 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145309714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).