(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine

C22H24N2O4S — CID 35032438

IUPAC(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN(Cc2ncc(-c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O4S/c1-27-20-9-7-17(8-10-20)14-24(19-11-12-29(25,26)16-19)15-22-23-13-21(28-22)18-5-3-2-4-6-18/h2-10,13,19H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyRHKFNRZLBGJMTP-IBGZPJMESA-N
MW412.51 g/mol
LogP3.54
Rot. Bonds7

About (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine

(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine (PubChem CID 35032438) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
PubChem CID35032438
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN(Cc2ncc(-c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O4S/c1-27-20-9-7-17(8-10-20)14-24(19-11-12-29(25,26)16-19)15-22-23-13-21(28-22)18-5-3-2-4-6-18/h2-10,13,19H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyRHKFNRZLBGJMTP-IBGZPJMESA-N
XLogP3.54
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
(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
(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 35035304
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
(3R)-N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 51981068
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
CID 99942006
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 78833868
1-(6-methoxynaphthalen-2-yl)-N-methyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]methanamine
CID 18088834

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine?
The IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine (CID 35032438) is (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine is COc1ccc(CN(Cc2ncc(-c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine?
The InChIKey is RHKFNRZLBGJMTP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-27-20-9-7-17(8-10-20)14-24(19-11-12-29(25,26)16-19)15-22-23-13-21(28-22)18-5-3-2-4-6-18/h2-10,13,19H,11-12,14-16H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine?
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine has a molecular weight of 412.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 35032438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).