N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

C25H34N6O2S — CID 26342606

IUPACN-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C25H34N6O2S/c1-19(2)24(28-34(4,32)33)25-27-26-23-14-15-30(16-17-31(23)25)18-20-10-12-22(13-11-20)29(3)21-8-6-5-7-9-21/h5-13,19,24,28H,14-18H2,1-4H3/t24-/m0/s1
InChIKeyGIOZVHNLCUMFLH-DEOSSOPVSA-N
MW482.65 g/mol
LogP3.35
Rot. Bonds8

About N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 26342606) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
PubChem CID26342606
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC NameN-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C25H34N6O2S/c1-19(2)24(28-34(4,32)33)25-27-26-23-14-15-30(16-17-31(23)25)18-20-10-12-22(13-11-20)29(3)21-8-6-5-7-9-21/h5-13,19,24,28H,14-18H2,1-4H3/t24-/m0/s1
InChIKeyGIOZVHNLCUMFLH-DEOSSOPVSA-N
XLogP3.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 26342606) is N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2.
What is the InChIKey of N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The InChIKey is GIOZVHNLCUMFLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-19(2)24(28-34(4,32)33)25-27-26-23-14-15-30(16-17-31(23)25)18-20-10-12-22(13-11-20)29(3)21-8-6-5-7-9-21/h5-13,19,24,28H,14-18H2,1-4H3/t24-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide has a molecular weight of 482.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 26342606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).