N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C19H25N5O2 — CID 30093794

IUPACN-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCc2nnc3n2CCC3)C(C)C)cc1
InChIInChI=1S/C19H25N5O2/c1-12(2)17(21-18(25)14-8-6-13(3)7-9-14)19(26)20-11-16-23-22-15-5-4-10-24(15)16/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,20,26)(H,21,25)/t17-/m0/s1
InChIKeyXJVOEJXZHBHENG-KRWDZBQOSA-N
MW355.44 g/mol
LogP1.60
Rot. Bonds6

About N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 30093794) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID30093794
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCc2nnc3n2CCC3)C(C)C)cc1
InChIInChI=1S/C19H25N5O2/c1-12(2)17(21-18(25)14-8-6-13(3)7-9-14)19(26)20-11-16-23-22-15-5-4-10-24(15)16/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,20,26)(H,21,25)/t17-/m0/s1
InChIKeyXJVOEJXZHBHENG-KRWDZBQOSA-N
XLogP1.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide with MolForge

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Related Compounds

benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 51929791
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 24676677
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119506026
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801412
4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 30093794) is N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(=O)NCc2nnc3n2CCC3)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is XJVOEJXZHBHENG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-12(2)17(21-18(25)14-8-6-13(3)7-9-14)19(26)20-11-16-23-22-15-5-4-10-24(15)16/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,20,26)(H,21,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 355.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 30093794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).