N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide

C19H27N3OS — CID 70693910

IUPACN-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide
SMILESCN(C(=O)Cc1ccccc1N=S)[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27N3OS/c1-21(19(23)14-15-8-2-3-9-16(15)20-24)17-10-4-5-11-18(17)22-12-6-7-13-22/h2-3,8-9,17-18H,4-7,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyRQPJIGZNXHRBFM-ROUUACIJSA-N
MW345.51 g/mol
LogP3.46
Rot. Bonds5

About N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide

N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide (PubChem CID 70693910) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide
PubChem CID70693910
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide
SMILESCN(C(=O)Cc1ccccc1N=S)[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27N3OS/c1-21(19(23)14-15-8-2-3-9-16(15)20-24)17-10-4-5-11-18(17)22-12-6-7-13-22/h2-3,8-9,17-18H,4-7,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyRQPJIGZNXHRBFM-ROUUACIJSA-N
XLogP3.46
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-phenyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878006
2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 14771377
2-(1-benzothiophen-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 22418285
2-(1H-inden-4-yl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 23571636
2-(1-benzothiophen-4-yl)-N-methyl-N-(2-piperidin-1-ylcyclohexyl)acetamide
CID 14040470
N-methyl-2-phenylsulfanyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 18603294
N-methyl-2-phenoxy-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877991
2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 54611471
2-(4-methoxyphenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 54611509
N-methyl-2-phenoxy-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 14040444
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 110127428
2-(4-azidophenyl)-N-methyl-N-(2-piperidin-1-ylcyclohexyl)acetamide
CID 21328053

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide?
The IUPAC name of N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide (CID 70693910) is N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide.
What is the SMILES notation for N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide?
The canonical SMILES for N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide is CN(C(=O)Cc1ccccc1N=S)[C@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide?
The InChIKey is RQPJIGZNXHRBFM-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-21(19(23)14-15-8-2-3-9-16(15)20-24)17-10-4-5-11-18(17)22-12-6-7-13-22/h2-3,8-9,17-18H,4-7,10-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide?
N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide has a molecular weight of 345.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(2-thionitrosophenyl)acetamide is sourced from PubChem (CID 70693910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).