(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one

C17H32N2O2S — CID 119321396

IUPAC(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(OC2CCC(C)CC2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13-3-5-14(6-4-13)21-15-7-10-19(11-8-15)17(20)16(18)9-12-22-2/h13-16H,3-12,18H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyYSSLQHGQUDPADA-XUJLQICISA-N
MW328.52 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119321396) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119321396
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(OC2CCC(C)CC2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13-3-5-14(6-4-13)21-15-7-10-19(11-8-15)17(20)16(18)9-12-22-2/h13-16H,3-12,18H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyYSSLQHGQUDPADA-XUJLQICISA-N
XLogP2.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 119321396) is (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCC(OC2CCC(C)CC2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is YSSLQHGQUDPADA-XUJLQICISA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-13-3-5-14(6-4-13)21-15-7-10-19(11-8-15)17(20)16(18)9-12-22-2/h13-16H,3-12,18H2,1-2H3/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 328.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119321396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).