(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide

C18H26N2O3S — CID 97256936

IUPAC(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)NC[C@H]3CC[C@H](C(=O)N(C)C)O3)csc2C1
InChIInChI=1S/C18H26N2O3S/c1-11-4-6-13-14(10-24-16(13)8-11)17(21)19-9-12-5-7-15(23-12)18(22)20(2)3/h10-12,15H,4-9H2,1-3H3,(H,19,21)/t11-,12-,15-/m1/s1
InChIKeyGPDNSQJTUZPCBB-LALPHHSUSA-N
MW350.48 g/mol
LogP2.24
Rot. Bonds4

About (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide

(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide (PubChem CID 97256936) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide
PubChem CID97256936
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)NC[C@H]3CC[C@H](C(=O)N(C)C)O3)csc2C1
InChIInChI=1S/C18H26N2O3S/c1-11-4-6-13-14(10-24-16(13)8-11)17(21)19-9-12-5-7-15(23-12)18(22)20(2)3/h10-12,15H,4-9H2,1-3H3,(H,19,21)/t11-,12-,15-/m1/s1
InChIKeyGPDNSQJTUZPCBB-LALPHHSUSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
6-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78789366
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86836016

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide?
The IUPAC name of (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide (CID 97256936) is (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide is C[C@@H]1CCc2c(C(=O)NC[C@H]3CC[C@H](C(=O)N(C)C)O3)csc2C1.
What is the InChIKey of (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide?
The InChIKey is GPDNSQJTUZPCBB-LALPHHSUSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-11-4-6-13-14(10-24-16(13)8-11)17(21)19-9-12-5-7-15(23-12)18(22)20(2)3/h10-12,15H,4-9H2,1-3H3,(H,19,21)/t11-,12-,15-/m1/s1.
What are the key properties of (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide?
(2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N,N-dimethyl-5-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 97256936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).