N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C17H16N2O3S2 — CID 20954858

IUPACN-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCc2cccs2)cc1)C1=CSCCO1
InChIInChI=1S/C17H16N2O3S2/c20-16(18-10-14-2-1-8-24-14)12-3-5-13(6-4-12)19-17(21)15-11-23-9-7-22-15/h1-6,8,11H,7,9-10H2,(H,18,20)(H,19,21)
InChIKeyPWMJUKGXZOTZSU-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.22
Rot. Bonds5

About N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954858) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954858
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC NameN-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCc2cccs2)cc1)C1=CSCCO1
InChIInChI=1S/C17H16N2O3S2/c20-16(18-10-14-2-1-8-24-14)12-3-5-13(6-4-12)19-17(21)15-11-23-9-7-22-15/h1-6,8,11H,7,9-10H2,(H,18,20)(H,19,21)
InChIKeyPWMJUKGXZOTZSU-UHFFFAOYSA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954918
N-[4-(cyclopropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954848
4-[2-(dicyanomethylidene)hydrazinyl]-N-(thiophen-2-ylmethyl)benzamide
CID 169340076
4-formamido-N-(thiophen-2-ylmethyl)benzamide
CID 168653022
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954955
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 29447949
N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954919
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450
4-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 2439556
3-amino-4-bromo-N-(thiophen-2-ylmethyl)benzamide
CID 61093192
N-[4-(benzylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2979144
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254

Frequently Asked Questions

What is the IUPAC name of N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954858) is N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1ccc(C(=O)NCc2cccs2)cc1)C1=CSCCO1.
What is the InChIKey of N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PWMJUKGXZOTZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c20-16(18-10-14-2-1-8-24-14)12-3-5-13(6-4-12)19-17(21)15-11-23-9-7-22-15/h1-6,8,11H,7,9-10H2,(H,18,20)(H,19,21).
What are the key properties of N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).