2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

C19H28N6O3S2 — CID 55357693

IUPAC2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)Cc2ccccc2OC)n1N
InChIInChI=1S/C19H28N6O3S2/c1-5-24(6-2)17(27)13-30-19-22-21-18(25(19)20)29-12-16(26)23(3)11-14-9-7-8-10-15(14)28-4/h7-10H,5-6,11-13,20H2,1-4H3
InChIKeyBZQUEOQOGVMKMO-UHFFFAOYSA-N
MW452.61 g/mol
LogP1.71
Rot. Bonds11

About 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 55357693) has the molecular formula C19H28N6O3S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID55357693
Molecular FormulaC19H28N6O3S2
Molecular Weight452.61 g/mol
Exact Mass452.17
IUPAC Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)Cc2ccccc2OC)n1N
InChIInChI=1S/C19H28N6O3S2/c1-5-24(6-2)17(27)13-30-19-22-21-18(25(19)20)29-12-16(26)23(3)11-14-9-7-8-10-15(14)28-4/h7-10H,5-6,11-13,20H2,1-4H3
InChIKeyBZQUEOQOGVMKMO-UHFFFAOYSA-N
XLogP1.71
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 30653293
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51259319
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 7560171
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 4791616
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 43909023
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
1,1-diethyl-3-[(2-methoxyphenyl)methyl]-3-methylurea
CID 113233571
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 18292978
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 41423634
7-amino-N-[(2-methoxyphenyl)methyl]-N-methylheptanamide
CID 61027379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide (CID 55357693) is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide is CCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)Cc2ccccc2OC)n1N.
What is the InChIKey of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is BZQUEOQOGVMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S2/c1-5-24(6-2)17(27)13-30-19-22-21-18(25(19)20)29-12-16(26)23(3)11-14-9-7-8-10-15(14)28-4/h7-10H,5-6,11-13,20H2,1-4H3.
What are the key properties of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 452.61 g/mol, XLogP of 1.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 55357693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).