N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C16H20N2O3S — CID 99616019

IUPACN-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCOCCC1(NC(=O)c2ccc3[nH]c(=S)oc3c2)CCCC1
InChIInChI=1S/C16H20N2O3S/c1-20-9-8-16(6-2-3-7-16)18-14(19)11-4-5-12-13(10-11)21-15(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)(H,18,19)
InChIKeyIVEUYNUOJKYFNH-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.57
Rot. Bonds5

About N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99616019) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99616019
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCOCCC1(NC(=O)c2ccc3[nH]c(=S)oc3c2)CCCC1
InChIInChI=1S/C16H20N2O3S/c1-20-9-8-16(6-2-3-7-16)18-14(19)11-4-5-12-13(10-11)21-15(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)(H,18,19)
InChIKeyIVEUYNUOJKYFNH-UHFFFAOYSA-N
XLogP3.57
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559766
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768402
1-(ethylcarbamoylamino)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
CID 99587343
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99616019) is N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is COCCC1(NC(=O)c2ccc3[nH]c(=S)oc3c2)CCCC1.
What is the InChIKey of N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is IVEUYNUOJKYFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-20-9-8-16(6-2-3-7-16)18-14(19)11-4-5-12-13(10-11)21-15(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)(H,18,19).
What are the key properties of N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).