2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C16H26N4O3S2 — CID 7426904

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nnc(C2CC2)n1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H26N4O3S2/c1-11(2)8-20(13-6-7-25(22,23)10-13)14(21)9-24-16-18-17-15(19(16)3)12-4-5-12/h11-13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyWYHRMYWVFHUQCH-ZDUSSCGKSA-N
MW386.54 g/mol
LogP1.46
Rot. Bonds7

About 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 7426904) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID7426904
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nnc(C2CC2)n1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H26N4O3S2/c1-11(2)8-20(13-6-7-25(22,23)10-13)14(21)9-24-16-18-17-15(19(16)3)12-4-5-12/h11-13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyWYHRMYWVFHUQCH-ZDUSSCGKSA-N
XLogP1.46
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[(5-Propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 855223
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4826907
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533108
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600136
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8294100
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8294101
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937731

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 7426904) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CSc1nnc(C2CC2)n1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is WYHRMYWVFHUQCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-11(2)8-20(13-6-7-25(22,23)10-13)14(21)9-24-16-18-17-15(19(16)3)12-4-5-12/h11-13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 386.54 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7426904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).