2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C20H27N3O4S — CID 55432686

IUPAC2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H27N3O4S/c1-14(20(24)22(2)16-9-12-28(25,26)13-16)23-10-7-15(8-11-23)19-21-17-5-3-4-6-18(17)27-19/h3-6,14-16H,7-13H2,1-2H3
InChIKeyOOOCKUXAUYCAQM-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 55432686) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID55432686
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H27N3O4S/c1-14(20(24)22(2)16-9-12-28(25,26)13-16)23-10-7-15(8-11-23)19-21-17-5-3-4-6-18(17)27-19/h3-6,14-16H,7-13H2,1-2H3
InChIKeyOOOCKUXAUYCAQM-UHFFFAOYSA-N
XLogP2.04
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide with MolForge

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 30624291
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303872
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
(2R)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9432308
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-benzylpiperidin-4-yl)propanamide
CID 55525539
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55432612
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 55432686) is 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is OOOCKUXAUYCAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14(20(24)22(2)16-9-12-28(25,26)13-16)23-10-7-15(8-11-23)19-21-17-5-3-4-6-18(17)27-19/h3-6,14-16H,7-13H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 405.52 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 55432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).