N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide

C17H20N2O3S2 — CID 95907854

IUPACN-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N(C[C@H]1CCCO1)[C@H]1CCSC1
InChIInChI=1S/C17H20N2O3S2/c20-16(11-3-4-14-15(8-11)22-17(23)18-14)19(12-5-7-24-10-12)9-13-2-1-6-21-13/h3-4,8,12-13H,1-2,5-7,9-10H2,(H,18,23)/t12-,13+/m0/s1
InChIKeyTVGLBNMRZTYEDX-QWHCGFSZSA-N
MW364.49 g/mol
LogP3.62
Rot. Bonds4

About N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide

N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 95907854) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide
PubChem CID95907854
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N(C[C@H]1CCCO1)[C@H]1CCSC1
InChIInChI=1S/C17H20N2O3S2/c20-16(11-3-4-14-15(8-11)22-17(23)18-14)19(12-5-7-24-10-12)9-13-2-1-6-21-13/h3-4,8,12-13H,1-2,5-7,9-10H2,(H,18,23)/t12-,13+/m0/s1
InChIKeyTVGLBNMRZTYEDX-QWHCGFSZSA-N
XLogP3.62
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 97067533
5-[[(2R)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 125153508
5-bromo-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)furan-2-carboxamide
CID 55613442
5-chloro-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyridine-3-carboxamide
CID 97313157
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]thiophene-3-carboxamide
CID 97008483
5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-3-carboxamide
CID 96562097
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083953
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-indazole-3-carboxamide
CID 97083951
N-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-yl-N-[(3R)-thiolan-3-yl]-1,2-oxazole-5-carboxamide
CID 95376670
5-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-2-carboxamide
CID 97078581
3-[methoxy(methyl)sulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)benzamide
CID 55613304
2-amino-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)acetamide
CID 60944233

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide (CID 95907854) is N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide is O=C(c1ccc2[nH]c(=S)oc2c1)N(C[C@H]1CCCO1)[C@H]1CCSC1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is TVGLBNMRZTYEDX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c20-16(11-3-4-14-15(8-11)22-17(23)18-14)19(12-5-7-24-10-12)9-13-2-1-6-21-13/h3-4,8,12-13H,1-2,5-7,9-10H2,(H,18,23)/t12-,13+/m0/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide?
N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-N-[(3S)-thiolan-3-yl]-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95907854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).