(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

C21H24N2O4S2 — CID 35035304

IUPAC(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2nc(-c3cccs3)oc2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-15-19(22-21(27-15)20-4-3-10-28-20)13-23(17-9-11-29(24,25)14-17)12-16-5-7-18(26-2)8-6-16/h3-8,10,17H,9,11-14H2,1-2H3/t17-/m0/s1
InChIKeyNYOAVMQBXBIWHZ-KRWDZBQOSA-N
MW432.57 g/mol
LogP3.91
Rot. Bonds7

About (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 35035304) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID35035304
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2nc(-c3cccs3)oc2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-15-19(22-21(27-15)20-4-3-10-28-20)13-23(17-9-11-29(24,25)14-17)12-16-5-7-18(26-2)8-6-16/h3-8,10,17H,9,11-14H2,1-2H3/t17-/m0/s1
InChIKeyNYOAVMQBXBIWHZ-KRWDZBQOSA-N
XLogP3.91
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
2-[cyclopropyl-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]acetic acid
CID 60834843
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45236111
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 25293570
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 42921625
4-[[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 35032199
N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclohexanamine
CID 26318795
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (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) is (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN(Cc2nc(-c3cccs3)oc2C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NYOAVMQBXBIWHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-15-19(22-21(27-15)20-4-3-10-28-20)13-23(17-9-11-29(24,25)14-17)12-16-5-7-18(26-2)8-6-16/h3-8,10,17H,9,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 432.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 35035304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).