2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide

C19H25N3O3S — CID 99813188

IUPAC2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
SMILESCC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)17(24)20-10-12-5-4-8-22(11-12)16(23)13-6-7-14-15(9-13)25-18(26)21-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,26)/t12-/m0/s1
InChIKeyUMFZMRYLKMKKNX-LBPRGKRZSA-N
MW375.49 g/mol
LogP3.50
Rot. Bonds3

About 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide

2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide (PubChem CID 99813188) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
PubChem CID99813188
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
SMILESCC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)17(24)20-10-12-5-4-8-22(11-12)16(23)13-6-7-14-15(9-13)25-18(26)21-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,26)/t12-/m0/s1
InChIKeyUMFZMRYLKMKKNX-LBPRGKRZSA-N
XLogP3.50
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.50
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

2,2-dimethyl-N-[[1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 102558752
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
[(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
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99631742
[1-(3-amino-4-methylbenzoyl)piperidin-3-yl]methylurea
CID 60964314
6-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119184579
5-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821755
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
(3R)-N-(cyclohexylmethyl)-1-[4-(2,2-dimethylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 92728997

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide (CID 99813188) is 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide is CC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)c2ccc3[nH]c(=S)oc3c2)C1.
What is the InChIKey of 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide?
The InChIKey is UMFZMRYLKMKKNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)17(24)20-10-12-5-4-8-22(11-12)16(23)13-6-7-14-15(9-13)25-18(26)21-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,26)/t12-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide?
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide has a molecular weight of 375.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 99813188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).