3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide

C24H34ClN7O5S — CID 137445565

IUPAC3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)COc1ccc(CCCN2CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
InChIInChI=1S/C24H34ClN7O5S/c1-38(35,36)13-10-28-19(33)15-37-18-8-6-16(7-9-18)4-2-11-32-12-3-5-17(14-32)29-24(34)20-22(26)31-23(27)21(25)30-20/h6-9,17H,2-5,10-15H2,1H3,(H,28,33)(H,29,34)(H4,26,27,31)/t17-/m0/s1
InChIKeyCYXTWJKPOCLLJU-KRWDZBQOSA-N
MW568.10 g/mol
LogP0.66
Rot. Bonds12

About 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 137445565) has the molecular formula C24H34ClN7O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide
PubChem CID137445565
Molecular FormulaC24H34ClN7O5S
Molecular Weight568.10 g/mol
Exact Mass567.20
IUPAC Name3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)COc1ccc(CCCN2CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
InChIInChI=1S/C24H34ClN7O5S/c1-38(35,36)13-10-28-19(33)15-37-18-8-6-16(7-9-18)4-2-11-32-12-3-5-17(14-32)29-24(34)20-22(26)31-23(27)21(25)30-20/h6-9,17H,2-5,10-15H2,1H3,(H,28,33)(H,29,34)(H4,26,27,31)/t17-/m0/s1
InChIKeyCYXTWJKPOCLLJU-KRWDZBQOSA-N
XLogP0.66
TPSA182.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.10
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide (CID 137445565) is 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide is CS(=O)(=O)CCNC(=O)COc1ccc(CCCN2CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is CYXTWJKPOCLLJU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34ClN7O5S/c1-38(35,36)13-10-28-19(33)15-37-18-8-6-16(7-9-18)4-2-11-32-12-3-5-17(14-32)29-24(34)20-22(26)31-23(27)21(25)30-20/h6-9,17H,2-5,10-15H2,1H3,(H,28,33)(H,29,34)(H4,26,27,31)/t17-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 568.10 g/mol, XLogP of 0.66, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfonylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 137445565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).