cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C23H34N2O2S — CID 131892049

IUPACcis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCSc1cccc(CN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)C(C)C)c1
InChIInChI=1S/C23H34N2O2S/c1-17(2)25(16-18-9-8-10-19(15-18)28-3)23(27)21-12-5-4-11-20(21)22(26)24-13-6-7-14-24/h8-10,15,17,20-21H,4-7,11-14,16H2,1-3H3/t20-,21+/m1/s1
InChIKeyGGBDDJYFZUFWGW-RTWAWAEBSA-N
MW402.60 g/mol
LogP4.57
Rot. Bonds6

About cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 131892049) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID131892049
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Namecis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCSc1cccc(CN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)C(C)C)c1
InChIInChI=1S/C23H34N2O2S/c1-17(2)25(16-18-9-8-10-19(15-18)28-3)23(27)21-12-5-4-11-20(21)22(26)24-13-6-7-14-24/h8-10,15,17,20-21H,4-7,11-14,16H2,1-3H3/t20-,21+/m1/s1
InChIKeyGGBDDJYFZUFWGW-RTWAWAEBSA-N
XLogP4.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131864
3-amino-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 156609275
N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99947871
2-amino-N-benzyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 64818125
N-benzyl-4-(4-ethylpiperazine-1-carbonyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 109147520
N-benzyl-1-(3-methylbenzoyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 113005476
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
CID 156608399
2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 77080521
4-N-benzyl-1-N-cyclohexyl-4-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 113005494
N-[(3-methylsulfanylphenyl)methyl]-2-(4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
CID 131905415
(2S)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 97187222

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 131892049) is cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is CSc1cccc(CN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)C(C)C)c1.
What is the InChIKey of cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is GGBDDJYFZUFWGW-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-17(2)25(16-18-9-8-10-19(15-18)28-3)23(27)21-12-5-4-11-20(21)22(26)24-13-6-7-14-24/h8-10,15,17,20-21H,4-7,11-14,16H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 402.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 131892049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).