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

C22H29N6O2S+ — CID 145407079

IUPACmethyl-[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
SMILESCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)[SH+]C)n1)OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C22H28N6O2S/c1-13-10-29-11-14-12-30-17-18(22(2,3)31-5)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/p+1/t13-,14+/m1/s1
InChIKeyIEAOIPVVSHTLKZ-KGLIPLIRSA-O
MW441.58 g/mol
LogP2.52
Rot. Bonds4

About 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

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 (PubChem CID 145407079) has the molecular formula C22H29N6O2S+ and a molecular weight of 441.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl-[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
PubChem CID145407079
Molecular FormulaC22H29N6O2S+
Molecular Weight441.58 g/mol
Exact Mass441.21
IUPAC Namemethyl-[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
SMILESCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)[SH+]C)n1)OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C22H28N6O2S/c1-13-10-29-11-14-12-30-17-18(22(2,3)31-5)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/p+1/t13-,14+/m1/s1
InChIKeyIEAOIPVVSHTLKZ-KGLIPLIRSA-O
XLogP2.52
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)[SH+]C)n1)OC[C@@H]1COC[C@@H](C)N21.
What is the InChIKey of 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?
The InChIKey is IEAOIPVVSHTLKZ-KGLIPLIRSA-O. The full InChI is InChI=1S/C22H28N6O2S/c1-13-10-29-11-14-12-30-17-18(22(2,3)31-5)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/p+1/t13-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.58 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145407079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).