5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine

C21H24N6O5S — CID 86267356

IUPAC5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
SMILESCOc1ccc2c(c1)nc(N)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21
InChIInChI=1S/C21H24N6O5S/c1-30-13-3-4-15-14(9-13)23-19(22)27(15)20-24-17(21(5-6-21)33(2,28)29)16-18(25-20)26-7-8-31-10-12(26)11-32-16/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,22,23)/t12-/m0/s1
InChIKeyFEIDGGPQGWVOBE-LBPRGKRZSA-N
MW472.53 g/mol
LogP1.04
Rot. Bonds4

About 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine

5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine (PubChem CID 86267356) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
PubChem CID86267356
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
SMILESCOc1ccc2c(c1)nc(N)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21
InChIInChI=1S/C21H24N6O5S/c1-30-13-3-4-15-14(9-13)23-19(22)27(15)20-24-17(21(5-6-21)33(2,28)29)16-18(25-20)26-7-8-31-10-12(26)11-32-16/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,22,23)/t12-/m0/s1
InChIKeyFEIDGGPQGWVOBE-LBPRGKRZSA-N
XLogP1.04
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(10S)-4-(5-methoxy-2-morpholin-4-ylbenzimidazol-1-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86267355
1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine
CID 159118165
4-(5-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86268387
4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123793595
N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine
CID 134293482
4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 123576276
9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine
CID 71049794
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
CID 118684048
5-methoxy-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326321
4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
CID 138688413
6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
CID 153021072
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The IUPAC name of 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine (CID 86267356) is 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The canonical SMILES for 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine is COc1ccc2c(c1)nc(N)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21.
What is the InChIKey of 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The InChIKey is FEIDGGPQGWVOBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-30-13-3-4-15-14(9-13)23-19(22)27(15)20-24-17(21(5-6-21)33(2,28)29)16-18(25-20)26-7-8-31-10-12(26)11-32-16/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,22,23)/t12-/m0/s1.
What are the key properties of 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine has a molecular weight of 472.53 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[(10S)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 86267356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).