N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H27N5O4S2 — CID 46627067

IUPACN-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H27N5O4S2/c1-10(13(22)17-14(23)18-16(2,3)4)26-15-20-19-12(21(15)5)8-11-6-7-27(24,25)9-11/h10-11H,6-9H2,1-5H3,(H2,17,18,22,23)
InChIKeyXGZIQOWKESAKTQ-UHFFFAOYSA-N
MW417.56 g/mol
LogP0.90
Rot. Bonds5

About N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46627067) has the molecular formula C16H27N5O4S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46627067
Molecular FormulaC16H27N5O4S2
Molecular Weight417.56 g/mol
Exact Mass417.15
IUPAC NameN-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H27N5O4S2/c1-10(13(22)17-14(23)18-16(2,3)4)26-15-20-19-12(21(15)5)8-11-6-7-27(24,25)9-11/h10-11H,6-9H2,1-5H3,(H2,17,18,22,23)
InChIKeyXGZIQOWKESAKTQ-UHFFFAOYSA-N
XLogP0.90
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9379856
(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46627366
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41249398
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 27989887
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 129175059
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46627067) is N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XGZIQOWKESAKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S2/c1-10(13(22)17-14(23)18-16(2,3)4)26-15-20-19-12(21(15)5)8-11-6-7-27(24,25)9-11/h10-11H,6-9H2,1-5H3,(H2,17,18,22,23).
What are the key properties of N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 417.56 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46627067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).