N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H20N2O3S — CID 95933296

IUPACN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)C12CCC2
InChIInChI=1S/C17H20N2O3S/c1-2-21-14-9-13(17(14)6-3-7-17)19-15(20)10-4-5-11-12(8-10)22-16(23)18-11/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,18,23)(H,19,20)/t13-,14+/m0/s1
InChIKeyWEPOGIXLFWMSAL-UONOGXRCSA-N
MW332.43 g/mol
LogP3.57
Rot. Bonds4

About N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 95933296) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID95933296
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)C12CCC2
InChIInChI=1S/C17H20N2O3S/c1-2-21-14-9-13(17(14)6-3-7-17)19-15(20)10-4-5-11-12(8-10)22-16(23)18-11/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,18,23)(H,19,20)/t13-,14+/m0/s1
InChIKeyWEPOGIXLFWMSAL-UONOGXRCSA-N
XLogP3.57
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
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

N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
N-(3-ethoxyspiro[3.4]octan-1-yl)tetrazolo[1,5-a]pyridine-6-carboxamide
CID 75379390
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
CID 119186774
N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71929756
5-(dimethoxymethyl)-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]furan-2-carboxamide
CID 100610935

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 95933296) is N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CCO[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)C12CCC2.
What is the InChIKey of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is WEPOGIXLFWMSAL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-21-14-9-13(17(14)6-3-7-17)19-15(20)10-4-5-11-12(8-10)22-16(23)18-11/h4-5,8,13-14H,2-3,6-7,9H2,1H3,(H,18,23)(H,19,20)/t13-,14+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95933296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).