3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide

C29H48N4O2S — CID 143632637

IUPAC3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
SMILESCOc1cc(C)c(SN(C)CCC(=O)NC2CCN(C3CCC(CN4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C29H48N4O2S/c1-22-19-27(35-4)20-23(2)29(22)36-31(3)16-13-28(34)30-25-11-17-33(18-12-25)26-9-7-24(8-10-26)21-32-14-5-6-15-32/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34)
InChIKeyOQTDJKFIEYCKCN-UHFFFAOYSA-N
MW516.80 g/mol
LogP4.88
Rot. Bonds10

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide (PubChem CID 143632637) has the molecular formula C29H48N4O2S and a molecular weight of 516.80 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
PubChem CID143632637
Molecular FormulaC29H48N4O2S
Molecular Weight516.80 g/mol
Exact Mass516.35
IUPAC Name3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
SMILESCOc1cc(C)c(SN(C)CCC(=O)NC2CCN(C3CCC(CN4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C29H48N4O2S/c1-22-19-27(35-4)20-23(2)29(22)36-31(3)16-13-28(34)30-25-11-17-33(18-12-25)26-9-7-24(8-10-26)21-32-14-5-6-15-32/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34)
InChIKeyOQTDJKFIEYCKCN-UHFFFAOYSA-N
XLogP4.88
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
CID 59597649
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632185
4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
CID 143632203
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
CID 88871441
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25193097
[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943590
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732
N-[1-(cyclopentylmethyl)piperidin-4-yl]-3-phenoxypropanamide
CID 166191503
1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone
CID 144587098
3-[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-[1-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]piperidin-4-yl]propanamide
CID 163714227

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide (CID 143632637) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide is COc1cc(C)c(SN(C)CCC(=O)NC2CCN(C3CCC(CN4CCCC4)CC3)CC2)c(C)c1.
What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide?
The InChIKey is OQTDJKFIEYCKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O2S/c1-22-19-27(35-4)20-23(2)29(22)36-31(3)16-13-28(34)30-25-11-17-33(18-12-25)26-9-7-24(8-10-26)21-32-14-5-6-15-32/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34).
What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide?
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide has a molecular weight of 516.80 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 143632637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).