2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C17H23N5O3S2 — CID 24500646

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H23N5O3S2/c1-11-5-6-14(9-12(11)2)22-17(18-19-20-22)26-13(3)16(23)21(4)15-7-8-27(24,25)10-15/h5-6,9,13,15H,7-8,10H2,1-4H3
InChIKeyMVTCHXFWWJRZAV-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.41
Rot. Bonds5

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 24500646) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID24500646
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H23N5O3S2/c1-11-5-6-14(9-12(11)2)22-17(18-19-20-22)26-13(3)16(23)21(4)15-7-8-27(24,25)10-15/h5-6,9,13,15H,7-8,10H2,1-4H3
InChIKeyMVTCHXFWWJRZAV-UHFFFAOYSA-N
XLogP1.41
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997532
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8539109
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 25337755
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8959651
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27963501
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 24500646) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is Cc1ccc(-n2nnnc2SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is MVTCHXFWWJRZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-11-5-6-14(9-12(11)2)22-17(18-19-20-22)26-13(3)16(23)21(4)15-7-8-27(24,25)10-15/h5-6,9,13,15H,7-8,10H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 409.54 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 24500646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).