(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

C19H25NOS2 — CID 9141902

IUPAC(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESCc1ccc(CNC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)cc1
InChIInChI=1S/C19H25NOS2/c1-13-2-4-14(5-3-13)12-20-18(21)15-10-16-6-7-17(11-15)19(16)22-8-9-23-19/h2-5,15-17H,6-12H2,1H3,(H,20,21)/t15?,16-,17+
InChIKeyNQXCUIXIEOEIGX-ALOPSCKCSA-N
MW347.55 g/mol
LogP4.22
Rot. Bonds3

About (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (PubChem CID 9141902) has the molecular formula C19H25NOS2 and a molecular weight of 347.55 g/mol. Its IUPAC name is (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.

Molecular Properties

Compound Name(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
PubChem CID9141902
Molecular FormulaC19H25NOS2
Molecular Weight347.55 g/mol
Exact Mass347.14
IUPAC Name(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESCc1ccc(CNC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)cc1
InChIInChI=1S/C19H25NOS2/c1-13-2-4-14(5-3-13)12-20-18(21)15-10-16-6-7-17(11-15)19(16)22-8-9-23-19/h2-5,15-17H,6-12H2,1H3,(H,20,21)/t15?,16-,17+
InChIKeyNQXCUIXIEOEIGX-ALOPSCKCSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
N-[(4-methylphenyl)methyl]thiolane-2-carboxamide
CID 110850879
1-N-butyl-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145059
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
1-N-(3-methylbutyl)-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148148
1-(1-aminocyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759271
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
4-N-(2,6-dimethylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148166
1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 134046327

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The IUPAC name of (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (CID 9141902) is (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.
What is the SMILES notation for (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The canonical SMILES for (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is Cc1ccc(CNC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)cc1.
What is the InChIKey of (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The InChIKey is NQXCUIXIEOEIGX-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H25NOS2/c1-13-2-4-14(5-3-13)12-20-18(21)15-10-16-6-7-17(11-15)19(16)22-8-9-23-19/h2-5,15-17H,6-12H2,1H3,(H,20,21)/t15?,16-,17+.
What are the key properties of (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide has a molecular weight of 347.55 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is sourced from PubChem (CID 9141902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).