N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine

C22H29NO4S — CID 55831232

IUPACN-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN(Cc2cccc(OC(C)C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO4S/c1-17(2)27-22-6-4-5-19(13-22)15-23(20-11-12-28(24,25)16-20)14-18-7-9-21(26-3)10-8-18/h4-10,13,17,20H,11-12,14-16H2,1-3H3
InChIKeyZKCCFHMOVXIIQB-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.67
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine

N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine (PubChem CID 55831232) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
PubChem CID55831232
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN(Cc2cccc(OC(C)C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO4S/c1-17(2)27-22-6-4-5-19(13-22)15-23(20-11-12-28(24,25)16-20)14-18-7-9-21(26-3)10-8-18/h4-10,13,17,20H,11-12,14-16H2,1-3H3
InChIKeyZKCCFHMOVXIIQB-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine (CID 55831232) is N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine is COc1ccc(CN(Cc2cccc(OC(C)C)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine?
The InChIKey is ZKCCFHMOVXIIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-17(2)27-22-6-4-5-19(13-22)15-23(20-11-12-28(24,25)16-20)14-18-7-9-21(26-3)10-8-18/h4-10,13,17,20H,11-12,14-16H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine?
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine has a molecular weight of 403.54 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 55831232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).