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

C15H18N2O4S — CID 102559766

IUPACN-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1(CCO)CCOC1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C15H18N2O4S/c18-5-3-15(4-6-20-9-15)8-16-13(19)10-1-2-11-12(7-10)21-14(22)17-11/h1-2,7,18H,3-6,8-9H2,(H,16,19)(H,17,22)
InChIKeyKAYPSGMLAXHQNZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.01
Rot. Bonds5

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

N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 102559766) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID102559766
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC NameN-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1(CCO)CCOC1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C15H18N2O4S/c18-5-3-15(4-6-20-9-15)8-16-13(19)10-1-2-11-12(7-10)21-14(22)17-11/h1-2,7,18H,3-6,8-9H2,(H,16,19)(H,17,22)
InChIKeyKAYPSGMLAXHQNZ-UHFFFAOYSA-N
XLogP2.01
TPSA87.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
2-cyclohexyloxy-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]pyridine-4-carboxamide
CID 126773213
8-oxa-5-azaspiro[3.5]nonan-5-yl-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99696400
6-(furan-2-yl)-N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 71849143
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]furan-3-carboxamide
CID 126802993
6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
CID 167752625
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 126787623
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-methoxy-4-methylbenzamide
CID 114751787

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 102559766) is N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is O=C(NCC1(CCO)CCOC1)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is KAYPSGMLAXHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-5-3-15(4-6-20-9-15)8-16-13(19)10-1-2-11-12(7-10)21-14(22)17-11/h1-2,7,18H,3-6,8-9H2,(H,16,19)(H,17,22).
What are the key properties of N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 102559766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).