(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C22H27N5O2S — CID 146336376

IUPAC(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCSC(C)(C)c1nc(-n2c(C)nc3ccccc32)nc2c1OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C22H27N5O2S/c1-13-10-28-11-15-12-29-18-19(22(3,4)30-5)24-21(25-20(18)26(13)15)27-14(2)23-16-8-6-7-9-17(16)27/h6-9,13,15H,10-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyYQPYFWLJOLUOQA-HIFRSBDPSA-N
MW425.56 g/mol
LogP3.71
Rot. Bonds3

About (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 146336376) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID146336376
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCSC(C)(C)c1nc(-n2c(C)nc3ccccc32)nc2c1OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C22H27N5O2S/c1-13-10-28-11-15-12-29-18-19(22(3,4)30-5)24-21(25-20(18)26(13)15)27-14(2)23-16-8-6-7-9-17(16)27/h6-9,13,15H,10-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyYQPYFWLJOLUOQA-HIFRSBDPSA-N
XLogP3.71
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[2-[(10S,14R)-14-methyl-4-[2-(methylamino)benzimidazol-1-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-yl]sulfanium
CID 145407079
1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine
CID 146556329
[2-[4-[(10S,14R)-14-methyl-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]aziridin-2-yl]methanol
CID 145407117
N-methyl-1-[(10S)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
CID 86268192
(10S,14R)-N-(1H-benzimidazol-2-yl)-N,14-dimethyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-amine
CID 139529965
1-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole
CID 22507050
2-methyl-1-(4-methylpyrimidin-2-yl)benzimidazole
CID 79754202
4-[2-(2-methylbenzimidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593144
2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 139530018
8-[4-[2-(fluoromethyl)benzimidazol-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 67029011
(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 146336321
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739

Frequently Asked Questions

What is the IUPAC name of (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 146336376) is (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CSC(C)(C)c1nc(-n2c(C)nc3ccccc32)nc2c1OC[C@@H]1COC[C@@H](C)N21.
What is the InChIKey of (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is YQPYFWLJOLUOQA-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13-10-28-11-15-12-29-18-19(22(3,4)30-5)24-21(25-20(18)26(13)15)27-14(2)23-16-8-6-7-9-17(16)27/h6-9,13,15H,10-12H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 425.56 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-14-methyl-4-(2-methylbenzimidazol-1-yl)-6-(2-methylsulfanylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 146336376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).