2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide

C21H32N6O2S2 — CID 55366326

IUPAC2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
SMILESCCCC(NC(=O)C(C)Sc1nnc(SCC(=O)N(CC)CC)n1N)c1ccccc1
InChIInChI=1S/C21H32N6O2S2/c1-5-11-17(16-12-9-8-10-13-16)23-19(29)15(4)31-21-25-24-20(27(21)22)30-14-18(28)26(6-2)7-3/h8-10,12-13,15,17H,5-7,11,14,22H2,1-4H3,(H,23,29)
InChIKeyNBMDBYNHGHEWAR-UHFFFAOYSA-N
MW464.66 g/mol
LogP3.09
Rot. Bonds12

About 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide

2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide (PubChem CID 55366326) has the molecular formula C21H32N6O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
PubChem CID55366326
Molecular FormulaC21H32N6O2S2
Molecular Weight464.66 g/mol
Exact Mass464.20
IUPAC Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
SMILESCCCC(NC(=O)C(C)Sc1nnc(SCC(=O)N(CC)CC)n1N)c1ccccc1
InChIInChI=1S/C21H32N6O2S2/c1-5-11-17(16-12-9-8-10-13-16)23-19(29)15(4)31-21-25-24-20(27(21)22)30-14-18(28)26(6-2)7-3/h8-10,12-13,15,17H,5-7,11,14,22H2,1-4H3,(H,23,29)
InChIKeyNBMDBYNHGHEWAR-UHFFFAOYSA-N
XLogP3.09
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
N-(1-phenylbutyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51183645
2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 31237411
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457472
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
(2S)-2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 39816503
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797853
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46661201
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 8799309
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9455725

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-(1-phenylbutyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide (CID 55366326) is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide is CCCC(NC(=O)C(C)Sc1nnc(SCC(=O)N(CC)CC)n1N)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?
The InChIKey is NBMDBYNHGHEWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S2/c1-5-11-17(16-12-9-8-10-13-16)23-19(29)15(4)31-21-25-24-20(27(21)22)30-14-18(28)26(6-2)7-3/h8-10,12-13,15,17H,5-7,11,14,22H2,1-4H3,(H,23,29).
What are the key properties of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide has a molecular weight of 464.66 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-phenylbutyl)propanamide is sourced from PubChem (CID 55366326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).