(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

C17H21N5O4S — CID 41249492

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O4S/c1-11(27-17-19-20-21-22(17)9-13-3-2-6-24-13)16(23)18-8-12-4-5-14-15(7-12)26-10-25-14/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,23)/t11-,13-/m0/s1
InChIKeyJUUMVTWKCOODEO-AAEUAGOBSA-N
MW391.45 g/mol
LogP1.38
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 41249492) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID41249492
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O4S/c1-11(27-17-19-20-21-22(17)9-13-3-2-6-24-13)16(23)18-8-12-4-5-14-15(7-12)26-10-25-14/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,23)/t11-,13-/m0/s1
InChIKeyJUUMVTWKCOODEO-AAEUAGOBSA-N
XLogP1.38
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9453942
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259247
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252
(2R)-N-(methylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388385
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (CID 41249492) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is JUUMVTWKCOODEO-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-11(27-17-19-20-21-22(17)9-13-3-2-6-24-13)16(23)18-8-12-4-5-14-15(7-12)26-10-25-14/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,23)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 391.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 41249492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).