[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C17H22N2O3S — CID 99813177

IUPAC[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCCCO[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1
InChIInChI=1S/C17H22N2O3S/c1-2-10-21-13-4-3-8-19(9-7-13)16(20)12-5-6-14-15(11-12)22-17(23)18-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,23)/t13-/m1/s1
InChIKeySIXMSLKQRKCEED-CYBMUJFWSA-N
MW334.44 g/mol
LogP3.91
Rot. Bonds4

About [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 99813177) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID99813177
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCCCO[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1
InChIInChI=1S/C17H22N2O3S/c1-2-10-21-13-4-3-8-19(9-7-13)16(20)12-5-6-14-15(11-12)22-17(23)18-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,23)/t13-/m1/s1
InChIKeySIXMSLKQRKCEED-CYBMUJFWSA-N
XLogP3.91
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
2,2-dimethyl-N-[[1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 102558752
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995
4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
CID 47827117
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99631742
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone
CID 166244202

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 99813177) is [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is CCCO[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1.
What is the InChIKey of [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is SIXMSLKQRKCEED-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-10-21-13-4-3-8-19(9-7-13)16(20)12-5-6-14-15(11-12)22-17(23)18-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,23)/t13-/m1/s1.
What are the key properties of [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 334.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 99813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).