N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide

C22H23ClN6OS — CID 171778221

IUPACN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccccn4)c3Cl)cn2)CC1
InChIInChI=1S/C22H23ClN6OS/c1-22(24)8-11-29(12-9-22)18-13-27-19(14-26-18)31-17-7-4-6-15(20(17)23)28-21(30)16-5-2-3-10-25-16/h2-7,10,13-14H,8-9,11-12,24H2,1H3,(H,28,30)
InChIKeyBQQPFLZTNYNAKJ-UHFFFAOYSA-N
MW454.99 g/mol
LogP4.25
Rot. Bonds5

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide (PubChem CID 171778221) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
PubChem CID171778221
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccccn4)c3Cl)cn2)CC1
InChIInChI=1S/C22H23ClN6OS/c1-22(24)8-11-29(12-9-22)18-13-27-19(14-26-18)31-17-7-4-6-15(20(17)23)28-21(30)16-5-2-3-10-25-16/h2-7,10,13-14H,8-9,11-12,24H2,1H3,(H,28,30)
InChIKeyBQQPFLZTNYNAKJ-UHFFFAOYSA-N
XLogP4.25
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide (CID 171778221) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccccn4)c3Cl)cn2)CC1.
What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide?
The InChIKey is BQQPFLZTNYNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c1-22(24)8-11-29(12-9-22)18-13-27-19(14-26-18)31-17-7-4-6-15(20(17)23)28-21(30)16-5-2-3-10-25-16/h2-7,10,13-14H,8-9,11-12,24H2,1H3,(H,28,30).
What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide?
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide has a molecular weight of 454.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide is sourced from PubChem (CID 171778221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).