(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

C22H35N3O2S2 — CID 124861611

IUPAC(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C22H35N3O2S2/c1-5-18-14-25(19(6-2)13-24(18)15-22(3,4)27)21(26)23-17-9-7-8-16(12-17)20-28-10-11-29-20/h7-9,12,18-20,27H,5-6,10-11,13-15H2,1-4H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyIPFMQASEJXGUGJ-RBUKOAKNSA-N
MW437.68 g/mol
LogP4.64
Rot. Bonds6

About (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (PubChem CID 124861611) has the molecular formula C22H35N3O2S2 and a molecular weight of 437.68 g/mol. Its IUPAC name is (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
PubChem CID124861611
Molecular FormulaC22H35N3O2S2
Molecular Weight437.68 g/mol
Exact Mass437.22
IUPAC Name(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C22H35N3O2S2/c1-5-18-14-25(19(6-2)13-24(18)15-22(3,4)27)21(26)23-17-9-7-8-16(12-17)20-28-10-11-29-20/h7-9,12,18-20,27H,5-6,10-11,13-15H2,1-4H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyIPFMQASEJXGUGJ-RBUKOAKNSA-N
XLogP4.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 99802631
(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 100910480
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
CID 78811150
(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119692131
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
CID 97253577
N-[3-(1,3-dithian-2-yl)phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71895904
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71895900
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (CID 124861611) is (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O.
What is the InChIKey of (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The InChIKey is IPFMQASEJXGUGJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H35N3O2S2/c1-5-18-14-25(19(6-2)13-24(18)15-22(3,4)27)21(26)23-17-9-7-8-16(12-17)20-28-10-11-29-20/h7-9,12,18-20,27H,5-6,10-11,13-15H2,1-4H3,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide has a molecular weight of 437.68 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 124861611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).