(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H25N5O3S2 — CID 8997532

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25N5O3S2/c1-12(2)14-5-7-15(8-6-14)23-18(19-20-21-23)27-13(3)17(24)22(4)16-9-10-28(25,26)11-16/h5-8,12-13,16H,9-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyQBMYEERXUDFSAJ-XJKSGUPXSA-N
MW423.56 g/mol
LogP1.91
Rot. Bonds6

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 8997532) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID8997532
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25N5O3S2/c1-12(2)14-5-7-15(8-6-14)23-18(19-20-21-23)27-13(3)17(24)22(4)16-9-10-28(25,26)11-16/h5-8,12-13,16H,9-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyQBMYEERXUDFSAJ-XJKSGUPXSA-N
XLogP1.91
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24500646
(2S)-N,N-dimethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8915829
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 25337755
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(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
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 8997532) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide is CC(C)c1ccc(-n2nnnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is QBMYEERXUDFSAJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-12(2)14-5-7-15(8-6-14)23-18(19-20-21-23)27-13(3)17(24)22(4)16-9-10-28(25,26)11-16/h5-8,12-13,16H,9-11H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 423.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 8997532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).