1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine

C22H33N3O3S2 — CID 142892093

IUPAC1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine
SMILESCC(C)N(CC1(c2ccc(N3CCCC(N(O)S(O)=S)C3=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33N3O3S2/c1-16(2)24(18-5-3-6-18)15-22(12-13-22)17-8-10-19(11-9-17)23-14-4-7-20(21(23)26)25(27)30(28)29/h8-11,16,18,20,27H,3-7,12-15H2,1-2H3,(H,28,29)
InChIKeyKUHLUQHIWRZNFW-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.64
Rot. Bonds8

About 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine

1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine (PubChem CID 142892093) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine.

Molecular Properties

Compound Name1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine
PubChem CID142892093
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC Name1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine
SMILESCC(C)N(CC1(c2ccc(N3CCCC(N(O)S(O)=S)C3=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33N3O3S2/c1-16(2)24(18-5-3-6-18)15-22(12-13-22)17-8-10-19(11-9-17)23-14-4-7-20(21(23)26)25(27)30(28)29/h8-11,16,18,20,27H,3-7,12-15H2,1-2H3,(H,28,29)
InChIKeyKUHLUQHIWRZNFW-UHFFFAOYSA-N
XLogP3.64
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-2-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 58778166
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
CID 142892017
4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
CID 142892139
1-amino-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)cyclopropane-1-carboxamide
CID 119792199
4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile
CID 124829273
3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
CID 142493578
1-hydroxy-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 111389802
tert-butyl N-[1-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-2-oxopiperidin-3-yl]carbamate
CID 150972693
[1-[4-(1-formylcyclobutyl)phenyl]-2-oxopiperidin-3-yl]carbamic acid
CID 137357156
2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 142891955
6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one
CID 44581390
(3R)-3-[methyl-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]amino]-1-phenylpiperidin-2-one
CID 124621246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine?
The IUPAC name of 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine (CID 142892093) is 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine.
What is the SMILES notation for 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine?
The canonical SMILES for 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine is CC(C)N(CC1(c2ccc(N3CCCC(N(O)S(O)=S)C3=O)cc2)CC1)C1CCC1.
What is the InChIKey of 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine?
The InChIKey is KUHLUQHIWRZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c1-16(2)24(18-5-3-6-18)15-22(12-13-22)17-8-10-19(11-9-17)23-14-4-7-20(21(23)26)25(27)30(28)29/h8-11,16,18,20,27H,3-7,12-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine?
1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine has a molecular weight of 451.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine is sourced from PubChem (CID 142892093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).