(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

C17H25NO3S — CID 135114822

IUPAC(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1
InChIInChI=1S/C17H25NO3S/c1-4-9-18(11-14-7-5-12(2)22-14)17(20)13-6-8-15(19)16(10-13)21-3/h4-5,7,13,15-16,19H,1,6,8-11H2,2-3H3/t13-,15+,16-/m1/s1
InChIKeyQMRMBDUEVCGZNH-VNQPRFMTSA-N
MW323.46 g/mol
LogP2.75
Rot. Bonds6

About (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 135114822) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID135114822
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1
InChIInChI=1S/C17H25NO3S/c1-4-9-18(11-14-7-5-12(2)22-14)17(20)13-6-8-15(19)16(10-13)21-3/h4-5,7,13,15-16,19H,1,6,8-11H2,2-3H3/t13-,15+,16-/m1/s1
InChIKeyQMRMBDUEVCGZNH-VNQPRFMTSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (CID 135114822) is (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1.
What is the InChIKey of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is QMRMBDUEVCGZNH-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-9-18(11-14-7-5-12(2)22-14)17(20)13-6-8-15(19)16(10-13)21-3/h4-5,7,13,15-16,19H,1,6,8-11H2,2-3H3/t13-,15+,16-/m1/s1.
What are the key properties of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 135114822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).