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

C19H29N5O2S2 — CID 42364492

IUPACN-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCSc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3/t18-/m0/s1
InChIKeyPZESXPQZCLTDAH-SFHVURJKSA-N
MW423.61 g/mol
LogP2.30
Rot. Bonds7

About N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 42364492) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
PubChem CID42364492
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC NameN-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCSc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3/t18-/m0/s1
InChIKeyPZESXPQZCLTDAH-SFHVURJKSA-N
XLogP2.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.30
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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 42364492) is N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CSc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1.
What is the InChIKey of N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The InChIKey is PZESXPQZCLTDAH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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 423.61 g/mol, XLogP of 2.30, 7 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-methylsulfanylphenyl)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 42364492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).