N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H31N5O3S — CID 4840271

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(CC)N(C)C
InChIInChI=1S/C21H31N5O3S/c1-5-7-10-26-20(16(6-2)25(3)4)23-24-21(26)30-13-19(27)22-12-15-8-9-17-18(11-15)29-14-28-17/h8-9,11,16H,5-7,10,12-14H2,1-4H3,(H,22,27)
InChIKeyPAYIHLZWWAIKOF-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.23
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4840271) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4840271
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(CC)N(C)C
InChIInChI=1S/C21H31N5O3S/c1-5-7-10-26-20(16(6-2)25(3)4)23-24-21(26)30-13-19(27)22-12-15-8-9-17-18(11-15)29-14-28-17/h8-9,11,16H,5-7,10,12-14H2,1-4H3,(H,22,27)
InChIKeyPAYIHLZWWAIKOF-UHFFFAOYSA-N
XLogP3.23
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2541873
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212553
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 3546093
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7252767
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 112776555
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4840271) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(CC)N(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PAYIHLZWWAIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-5-7-10-26-20(16(6-2)25(3)4)23-24-21(26)30-13-19(27)22-12-15-8-9-17-18(11-15)29-14-28-17/h8-9,11,16H,5-7,10,12-14H2,1-4H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 433.58 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).