(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol

C25H42ClN3OS — CID 58457754

IUPAC(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol
SMILESCC(C)[C@H](CN1CC[C@](O)(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1=CC(SN)CC=C1
InChIInChI=1S/C25H42ClN3OS/c1-18(2)23(28-15-19-6-5-7-22(14-19)31-27)16-29-13-12-25(30,24(3,4)17-29)20-8-10-21(26)11-9-20/h5-6,8,14,18,21-23,28,30H,7,9-13,15-17,27H2,1-4H3/t21?,22?,23-,25-/m0/s1
InChIKeyWKMRNXPONWAFCU-BKKSKEKOSA-N
MW468.15 g/mol
LogP4.64
Rot. Bonds8

About (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol

(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol (PubChem CID 58457754) has the molecular formula C25H42ClN3OS and a molecular weight of 468.15 g/mol. Its IUPAC name is (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol
PubChem CID58457754
Molecular FormulaC25H42ClN3OS
Molecular Weight468.15 g/mol
Exact Mass467.27
IUPAC Name(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol
SMILESCC(C)[C@H](CN1CC[C@](O)(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1=CC(SN)CC=C1
InChIInChI=1S/C25H42ClN3OS/c1-18(2)23(28-15-19-6-5-7-22(14-19)31-27)16-29-13-12-25(30,24(3,4)17-29)20-8-10-21(26)11-9-20/h5-6,8,14,18,21-23,28,30H,7,9-13,15-17,27H2,1-4H3/t21?,22?,23-,25-/m0/s1
InChIKeyWKMRNXPONWAFCU-BKKSKEKOSA-N
XLogP4.64
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol (CID 58457754) is (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol is CC(C)[C@H](CN1CC[C@](O)(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1=CC(SN)CC=C1.
What is the InChIKey of (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol?
The InChIKey is WKMRNXPONWAFCU-BKKSKEKOSA-N. The full InChI is InChI=1S/C25H42ClN3OS/c1-18(2)23(28-15-19-6-5-7-22(14-19)31-27)16-29-13-12-25(30,24(3,4)17-29)20-8-10-21(26)11-9-20/h5-6,8,14,18,21-23,28,30H,7,9-13,15-17,27H2,1-4H3/t21?,22?,23-,25-/m0/s1.
What are the key properties of (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol?
(4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol has a molecular weight of 468.15 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2R)-2-[(3-aminosulfanylcyclohexa-1,5-dien-1-yl)methylamino]-3-methylbutyl]-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 58457754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).