2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

C25H32N6O2S — CID 23563217

IUPAC2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(C)Sc1nnc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)n1Cc1ccco1
InChIInChI=1S/C25H32N6O2S/c1-24(2,3)34-23-30-29-21(31(23)15-17-9-8-12-33-17)20(28-22(32)25(4,5)26)13-16-14-27-19-11-7-6-10-18(16)19/h6-12,14,20,27H,13,15,26H2,1-5H3,(H,28,32)
InChIKeyMMMLOTRPWCWTDW-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.43
Rot. Bonds8

About 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 23563217) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
PubChem CID23563217
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(C)Sc1nnc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)n1Cc1ccco1
InChIInChI=1S/C25H32N6O2S/c1-24(2,3)34-23-30-29-21(31(23)15-17-9-8-12-33-17)20(28-22(32)25(4,5)26)13-16-14-27-19-11-7-6-10-18(16)19/h6-12,14,20,27H,13,15,26H2,1-5H3,(H,28,32)
InChIKeyMMMLOTRPWCWTDW-UHFFFAOYSA-N
XLogP4.43
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 68722910
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 24579103
2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45393833
2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 135350341
2-amino-N-[(1R)-1-[1-[(2R)-1-cyano-3-phenoxypropan-2-yl]tetrazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 59041306
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 4962974
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903931
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
1-(furan-2-ylmethyl)-3-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]urea
CID 95762546
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55648130
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140
2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135903944

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 23563217) is 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is CC(C)(C)Sc1nnc(C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)n1Cc1ccco1.
What is the InChIKey of 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The InChIKey is MMMLOTRPWCWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-24(2,3)34-23-30-29-21(31(23)15-17-9-8-12-33-17)20(28-22(32)25(4,5)26)13-16-14-27-19-11-7-6-10-18(16)19/h6-12,14,20,27H,13,15,26H2,1-5H3,(H,28,32).
What are the key properties of 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 480.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 23563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).