1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one

C21H33N3OS — CID 59230249

IUPAC1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one
SMILESCC(C)(C)SNC1CCC(CNc2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H33N3OS/c1-21(2,3)26-23-18-8-6-16(7-9-18)15-22-17-10-12-19(13-11-17)24-14-4-5-20(24)25/h10-13,16,18,22-23H,4-9,14-15H2,1-3H3
InChIKeyLNKSBIZQGLJIDX-UHFFFAOYSA-N
MW375.58 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one

1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one (PubChem CID 59230249) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one
PubChem CID59230249
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one
SMILESCC(C)(C)SNC1CCC(CNc2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H33N3OS/c1-21(2,3)26-23-18-8-6-16(7-9-18)15-22-17-10-12-19(13-11-17)24-14-4-5-20(24)25/h10-13,16,18,22-23H,4-9,14-15H2,1-3H3
InChIKeyLNKSBIZQGLJIDX-UHFFFAOYSA-N
XLogP4.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylpropylamino)phenyl]pyrrolidin-2-one
CID 43679619
1-[4-(3-methylsulfanylpropylamino)phenyl]pyrrolidin-2-one
CID 43679602
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
2-(cyclopropylmethylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide
CID 119755935
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]pyrrolidin-2-one
CID 43780085
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-(1-cyclopentylethylamino)phenyl]pyrrolidin-2-one
CID 62632450
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 167376306
1-[4-[(2-methoxycyclohexyl)amino]phenyl]pyrrolidin-2-one
CID 43780088
2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
CID 70939620
N-cyclohexyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)anilino]acetamide
CID 86911687
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one (CID 59230249) is 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one is CC(C)(C)SNC1CCC(CNc2ccc(N3CCCC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one?
The InChIKey is LNKSBIZQGLJIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-21(2,3)26-23-18-8-6-16(7-9-18)15-22-17-10-12-19(13-11-17)24-14-4-5-20(24)25/h10-13,16,18,22-23H,4-9,14-15H2,1-3H3.
What are the key properties of 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one?
1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one has a molecular weight of 375.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59230249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).