(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate

C26H53ClN2O5S — CID 161249821

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.COC1=CCC(SN[C@@H](CN2CC[C@H](C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1.O.O.O.O
InChIInChI=1S/C25H41ClN2OS.CH4.4H2O/c1-18(2)24(27-30-22-12-10-21(29-5)11-13-22)16-28-15-14-23(25(3,4)17-28)19-6-8-20(26)9-7-19;;;;;/h6,10-12,18,20,22-24,27H,7-9,13-17H2,1-5H3;1H4;4*1H2/t20?,22?,23-,24+;;;;;/m1...../s1
InChIKeyALERXNONSCTSRP-XHDDCZAWSA-N
MW541.24 g/mol
LogP3.51
Rot. Bonds8

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate (PubChem CID 161249821) has the molecular formula C26H53ClN2O5S and a molecular weight of 541.24 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate
PubChem CID161249821
Molecular FormulaC26H53ClN2O5S
Molecular Weight541.24 g/mol
Exact Mass540.34
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.COC1=CCC(SN[C@@H](CN2CC[C@H](C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1.O.O.O.O
InChIInChI=1S/C25H41ClN2OS.CH4.4H2O/c1-18(2)24(27-30-22-12-10-21(29-5)11-13-22)16-28-15-14-23(25(3,4)17-28)19-6-8-20(26)9-7-19;;;;;/h6,10-12,18,20,22-24,27H,7-9,13-17H2,1-5H3;1H4;4*1H2/t20?,22?,23-,24+;;;;;/m1...../s1
InChIKeyALERXNONSCTSRP-XHDDCZAWSA-N
XLogP3.51
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate (CID 161249821) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate is C.COC1=CCC(SN[C@@H](CN2CC[C@H](C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1.O.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate?
The InChIKey is ALERXNONSCTSRP-XHDDCZAWSA-N. The full InChI is InChI=1S/C25H41ClN2OS.CH4.4H2O/c1-18(2)24(27-30-22-12-10-21(29-5)11-13-22)16-28-15-14-23(25(3,4)17-28)19-6-8-20(26)9-7-19;;;;;/h6,10-12,18,20,22-24,27H,7-9,13-17H2,1-5H3;1H4;4*1H2/t20?,22?,23-,24+;;;;;/m1...../s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate has a molecular weight of 541.24 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-methoxycyclohexa-2,4-dien-1-yl)sulfanyl-3-methylbutan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 161249821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).