3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 88978161) has the molecular formula C28H41ClN8O2 and a molecular weight of 557.14 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
PubChem CID	88978161
Molecular Formula	C28H41ClN8O2
Molecular Weight	557.14 g/mol
Exact Mass	556.30
IUPAC Name	3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILES	CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(CCCNC(=O)c2ccc(C)cc2)CC1
InChI	InChI=1S/C28H41ClN8O2/c1-4-21-18-36(26-24(29)33-23(25(30)34-26)28(39)31-3)16-17-37(21)22-10-14-35(15-11-22)13-5-12-32-27(38)20-8-6-19(2)7-9-20/h6-9,21-22H,4-5,10-18H2,1-3H3,(H2,30,34)(H,31,39)(H,32,38)/t21-/m0/s1
InChIKey	MJSJPWUWQINTMQ-NRFANRHFSA-N
XLogP	2.57
TPSA	119.72 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide (CID 88978161) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(CCCNC(=O)c2ccc(C)cc2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?

The InChIKey is MJSJPWUWQINTMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H41ClN8O2/c1-4-21-18-36(26-24(29)33-23(25(30)34-26)28(39)31-3)16-17-37(21)22-10-14-35(15-11-22)13-5-12-32-27(38)20-8-6-19(2)7-9-20/h6-9,21-22H,4-5,10-18H2,1-3H3,(H2,30,34)(H,31,39)(H,32,38)/t21-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 557.14 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[3-[(4-methylbenzoyl)amino]propyl]piperidin-4-yl]piperazin-1-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 88978161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).