2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

C22H30N4O3S — CID 645929

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)23-20(27)13-30-21-25-24-19(26(21)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)29-14-28-17/h9-11,16H,4-8,12-14H2,1-3H3,(H,23,27)
InChIKeyMNGCQUDHTCPCOS-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.11
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 645929) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID645929
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)23-20(27)13-30-21-25-24-19(26(21)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)29-14-28-17/h9-11,16H,4-8,12-14H2,1-3H3,(H,23,27)
InChIKeyMNGCQUDHTCPCOS-UHFFFAOYSA-N
XLogP4.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662624
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650741
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 650950
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
2-(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 1428962
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1428995
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 645929) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is MNGCQUDHTCPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,3)23-20(27)13-30-21-25-24-19(26(21)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)29-14-28-17/h9-11,16H,4-8,12-14H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 430.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 645929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).