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

C18H27N5O3S — CID 45194271

IUPACN-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C18H27N5O3S/c1-13(2)17(21-27(3,25)26)18-20-19-16-8-9-22(10-11-23(16)18)12-14-6-4-5-7-15(14)24/h4-7,13,17,21,24H,8-12H2,1-3H3
InChIKeyHAPZIOYHZYVAAU-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.29
Rot. Bonds6

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

N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 45194271) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
PubChem CID45194271
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC NameN-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C18H27N5O3S/c1-13(2)17(21-27(3,25)26)18-20-19-16-8-9-22(10-11-23(16)18)12-14-6-4-5-7-15(14)24/h4-7,13,17,21,24H,8-12H2,1-3H3
InChIKeyHAPZIOYHZYVAAU-UHFFFAOYSA-N
XLogP1.29
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451719
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
N-[(1R)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451721
N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 28957624
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
N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 42481624
N-[1-[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 126465436
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45212831
N-[(1R)-2-methyl-1-[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 26356182
N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45220615
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45231069
N-[2-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 126465828

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 45194271) is N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is CC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1O)CC2.
What is the InChIKey of N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The InChIKey is HAPZIOYHZYVAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-13(2)17(21-27(3,25)26)18-20-19-16-8-9-22(10-11-23(16)18)12-14-6-4-5-7-15(14)24/h4-7,13,17,21,24H,8-12H2,1-3H3.
What are the key properties of N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 393.51 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 45194271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).