3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C28H40Cl2N8O5S — CID 58830155

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2CCNS(C)(=O)=O)CC1
InChIInChI=1S/C28H40Cl2N8O5S/c1-3-20-17-37(26-24(30)34-23(25(31)35-26)27(40)32-10-15-39)13-14-38(20)21-7-11-36(12-8-21)28(41)22-5-4-19(29)16-18(22)6-9-33-44(2,42)43/h4-5,16,20-21,33,39H,3,6-15,17H2,1-2H3,(H2,31,35)(H,32,40)/t20-/m0/s1
InChIKeyZEHYWEKJQRKERU-FQEVSTJZSA-N
MW671.65 g/mol
LogP1.38
Rot. Bonds11

About 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 58830155) has the molecular formula C28H40Cl2N8O5S and a molecular weight of 671.65 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID58830155
Molecular FormulaC28H40Cl2N8O5S
Molecular Weight671.65 g/mol
Exact Mass670.22
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2CCNS(C)(=O)=O)CC1
InChIInChI=1S/C28H40Cl2N8O5S/c1-3-20-17-37(26-24(30)34-23(25(31)35-26)27(40)32-10-15-39)13-14-38(20)21-7-11-36(12-8-21)28(41)22-5-4-19(29)16-18(22)6-9-33-44(2,42)43/h4-5,16,20-21,33,39H,3,6-15,17H2,1-2H3,(H2,31,35)(H,32,40)/t20-/m0/s1
InChIKeyZEHYWEKJQRKERU-FQEVSTJZSA-N
XLogP1.38
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.65
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 163448946
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 58830353
ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate
CID 58830304
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 88978327
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 58830206
5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 88978215
3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
CID 143284148
3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide
CID 58767376
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide
CID 58767370
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide
CID 58767448
3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-cyclopropylpyrazine-2-carboxamide
CID 58767282
3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 88978196

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 58830155) is 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2CCNS(C)(=O)=O)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is ZEHYWEKJQRKERU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H40Cl2N8O5S/c1-3-20-17-37(26-24(30)34-23(25(31)35-26)27(40)32-10-15-39)13-14-38(20)21-7-11-36(12-8-21)28(41)22-5-4-19(29)16-18(22)6-9-33-44(2,42)43/h4-5,16,20-21,33,39H,3,6-15,17H2,1-2H3,(H2,31,35)(H,32,40)/t20-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 671.65 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-[2-(methanesulfonamido)ethyl]benzoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58830155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).