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

C16H19N5O4S — CID 9453942

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N5O4S/c1-10(15(22)17-11-4-5-13-14(7-11)25-9-24-13)26-16-18-19-20-21(16)8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,22)/t10-,12-/m0/s1
InChIKeySCDLDDRSTLBMRQ-JQWIXIFHSA-N
MW377.43 g/mol
LogP1.70
Rot. Bonds6

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9453942) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID9453942
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N5O4S/c1-10(15(22)17-11-4-5-13-14(7-11)25-9-24-13)26-16-18-19-20-21(16)8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,22)/t10-,12-/m0/s1
InChIKeySCDLDDRSTLBMRQ-JQWIXIFHSA-N
XLogP1.70
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41249492
N-naphthalen-2-yl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259197
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640555
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
(2R)-N-(3-chloro-4-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 40854441
N-(3-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259127
(2R)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 25471937
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 25471935
N-(1,3-benzodioxol-5-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4880582
(2S)-N-(4-morpholin-4-ylsulfonylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41077135
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide (CID 9453942) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is SCDLDDRSTLBMRQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-10(15(22)17-11-4-5-13-14(7-11)25-9-24-13)26-16-18-19-20-21(16)8-12-3-2-6-23-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,17,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 377.43 g/mol, XLogP of 1.70, 6 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-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).