(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

C21H25NO3S — CID 143172002

IUPAC(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O
InChIInChI=1S/C21H25NO3S/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24)/t12?,15-,16-/m1/s1
InChIKeyOHJPNGKXVYCRRS-XHAYOOOLSA-N
MW371.50 g/mol
LogP3.71
Rot. Bonds6

About (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (PubChem CID 143172002) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
PubChem CID143172002
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O
InChIInChI=1S/C21H25NO3S/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24)/t12?,15-,16-/m1/s1
InChIKeyOHJPNGKXVYCRRS-XHAYOOOLSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide with MolForge

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Related Compounds

ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143172001
(2S,4S)-N-[[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]methyl]-9-methyl-3-propan-2-yl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143171832
(2S)-N-[[3-chloro-4-(2-hydroxypropoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 163422446
(2S,4R)-N-[[4-[(2S)-2,3-dihydroxypropoxy]phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11682795
(2S,4R)-N-[[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11625468
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
N-[(4-ethoxy-3-methylphenyl)methyl]azetidine-3-carboxamide
CID 115158856
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The IUPAC name of (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (CID 143172002) is (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is Cc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O.
What is the InChIKey of (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The InChIKey is OHJPNGKXVYCRRS-XHAYOOOLSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24)/t12?,15-,16-/m1/s1.
What are the key properties of (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide has a molecular weight of 371.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is sourced from PubChem (CID 143172002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).