4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide

C20H23N3O5S — CID 39342660

IUPAC4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-28-18-8-2-14(3-9-18)12-21-19(24)15-4-6-16(7-5-15)22-20(25)23-17-10-11-29(26,27)13-17/h2-9,17H,10-13H2,1H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1
InChIKeyNGXPFQKHSHLTDC-QGZVFWFLSA-N
MW417.49 g/mol
LogP1.93
Rot. Bonds6

About 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide

4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 39342660) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID39342660
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-28-18-8-2-14(3-9-18)12-21-19(24)15-4-6-16(7-5-15)22-20(25)23-17-10-11-29(26,27)13-17/h2-9,17H,10-13H2,1H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1
InChIKeyNGXPFQKHSHLTDC-QGZVFWFLSA-N
XLogP1.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706420
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
5-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190368
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
4-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 39314332
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide (CID 39342660) is 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is NGXPFQKHSHLTDC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-18-8-2-14(3-9-18)12-21-19(24)15-4-6-16(7-5-15)22-20(25)23-17-10-11-29(26,27)13-17/h2-9,17H,10-13H2,1H3,(H,21,24)(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide?
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 39342660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).