(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

C22H28N6O4S — CID 139529965

IUPAC(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
SMILESC[C@@H]1COC[C@H]2COc3c(nc(N(C)c4nc5ccccc5[nH]4)nc3C(C)(C)S(C)(=O)=O)N21
InChIInChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)28(13)14)27(4)20-23-15-8-6-7-9-16(15)24-20/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyOCSPSOQDIZRZEL-KGLIPLIRSA-N
MW472.57 g/mol
LogP2.39
Rot. Bonds4

About (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

(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 (PubChem CID 139529965) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139529965
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name(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
SMILESC[C@@H]1COC[C@H]2COc3c(nc(N(C)c4nc5ccccc5[nH]4)nc3C(C)(C)S(C)(=O)=O)N21
InChIInChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)28(13)14)27(4)20-23-15-8-6-7-9-16(15)24-20/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyOCSPSOQDIZRZEL-KGLIPLIRSA-N
XLogP2.39
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
N,N-dimethyl-1H-benzimidazol-2-amine
CID 17846
CID 101039162
CID 101039162
N-methyl-N-propan-2-yl-1H-benzimidazol-2-amine
CID 90287555
N-cyclobutyl-N-methyl-1H-benzimidazol-2-amine
CID 115143834
N-(2-cyclopentylethyl)-N-methyl-1H-benzimidazol-2-amine
CID 115143924
N-(2-methoxyphenyl)-N-methyl-1H-benzimidazol-2-amine
CID 115143824
methyl N-(1H-benzimidazol-2-yl)-N-methylcarbamate
CID 69230726
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
N-methyl-N-(3-methylphenyl)-1H-benzimidazol-2-amine
CID 115143817
N,N-dimethyl-1H-benzimidazole-2-sulfonamide
CID 23041875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COC[C@H]2COc3c(nc(N(C)c4nc5ccccc5[nH]4)nc3C(C)(C)S(C)(=O)=O)N21.
What is the InChIKey of (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?
The InChIKey is OCSPSOQDIZRZEL-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)28(13)14)27(4)20-23-15-8-6-7-9-16(15)24-20/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.57 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139529965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).