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

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

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide (PubChem CID 57396054) has the molecular formula C26H38Cl2N8O3S and a molecular weight of 613.62 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide
PubChem CID	57396054
Molecular Formula	C26H38Cl2N8O3S
Molecular Weight	613.62 g/mol
Exact Mass	612.22
IUPAC Name	3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide
SMILES	CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChI	InChI=1S/C26H38Cl2N8O3S/c1-3-20-17-35(25-23(28)32-22(24(29)33-25)26(37)30-10-11-31-40(2,38)39)14-15-36(20)21-8-12-34(13-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21,31H,3,8-17H2,1-2H3,(H2,29,33)(H,30,37)/t20-/m0/s1
InChIKey	BQOUEGKIAFOJQC-FQEVSTJZSA-N
XLogP	2.21
TPSA	136.79 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide (CID 57396054) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?

The InChIKey is BQOUEGKIAFOJQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H38Cl2N8O3S/c1-3-20-17-35(25-23(28)32-22(24(29)33-25)26(37)30-10-11-31-40(2,38)39)14-15-36(20)21-8-12-34(13-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21,31H,3,8-17H2,1-2H3,(H2,29,33)(H,30,37)/t20-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide has a molecular weight of 613.62 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 57396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).