(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

C25H30N6O6S — CID 86267355

IUPAC(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
SMILESCOc1ccc2c(c1)nc(N1CCOCC1)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21
InChIInChI=1S/C25H30N6O6S/c1-34-17-3-4-19-18(13-17)26-24(29-7-10-35-11-8-29)31(19)23-27-21(25(5-6-25)38(2,32)33)20-22(28-23)30-9-12-36-14-16(30)15-37-20/h3-4,13,16H,5-12,14-15H2,1-2H3/t16-/m0/s1
InChIKeyLOAOBUYKXVIPPW-INIZCTEOSA-N
MW542.62 g/mol
LogP1.29
Rot. Bonds5

About (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

(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 (PubChem CID 86267355) has the molecular formula C25H30N6O6S and a molecular weight of 542.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86267355
Molecular FormulaC25H30N6O6S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC Name(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
SMILESCOc1ccc2c(c1)nc(N1CCOCC1)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21
InChIInChI=1S/C25H30N6O6S/c1-34-17-3-4-19-18(13-17)26-24(29-7-10-35-11-8-29)31(19)23-27-21(25(5-6-25)38(2,32)33)20-22(28-23)30-9-12-36-14-16(30)15-37-20/h3-4,13,16H,5-12,14-15H2,1-2H3/t16-/m0/s1
InChIKeyLOAOBUYKXVIPPW-INIZCTEOSA-N
XLogP1.29
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-1-[(10S,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]benzimidazol-2-amine
CID 132167490
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide
CID 46917354
2-(difluoromethyl)-4-methoxy-1-[4-(4-morpholinyl)-6-(4-{[3-(4-morpholinyl)propyl]sulfonyl}-1-piperazinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917495
4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-N-methyl-N-[1-(methylsulfonyl)-4-piperidinyl]-6-(4-morpholiny)-1,3,5-triazin-2-amine
CID 46917499
2-(difluoromethyl)-4-methoxy-1-[4-(4-morpholinyl)-6-(4-{[2-(4-morpholinyl)ethyl]sulfonyl}-1-piperazinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917646
2-(difluoromethyl)-4-methoxy-1-[4-[4-({2-[4-(methylsulfonyl)-1-piperazinyl]ethyl}sulfonyl)-1-piperazinyl]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46917647
4-[4-[2-(Difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(1-methylsulfonylpiperidin-3-yl)-1,3,5-triazin-2-yl]morpholine
CID 46917650
N-{1-[4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-4-piperidinyl}-N-methylmethanesulfonamide
CID 46917724
4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-N-[1-(methylsulfonyl)-4-piperidinyl]-6-(4-morpholinyl)-N-[3-(4-morpholinyl)propyl]-1,3,5-triazin-2-amine
CID 46917802
4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-N-{3-[4-(methylsulfonyl)-1-piperazinyl]propyl}-N-[1-(methylsulfonyl)-4-piperidinyl]-6-(4-morpholinyl)-1,3,5-triazin-2-amine
CID 46917803
2-(difluoromethyl)-4-methoxy-1-[4-[4-(methylsulfonyl)-1-piperazinyl]-6-(4-morpholinyl)-2-pyrimidinyl]-1H-benzimidazole
CID 46917866
2-(difluoromethyl)-4-methoxy-1-[4-(4-morpholinyl)-6-(4-{[2-(1-oxido-4-thiomorpholinyl)ethyl]sulfonyl}-1-piperazinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole
CID 46918066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)nc(N1CCOCC1)n2-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21.
What is the InChIKey of (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?
The InChIKey is LOAOBUYKXVIPPW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N6O6S/c1-34-17-3-4-19-18(13-17)26-24(29-7-10-35-11-8-29)31(19)23-27-21(25(5-6-25)38(2,32)33)20-22(28-23)30-9-12-36-14-16(30)15-37-20/h3-4,13,16H,5-12,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.62 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86267355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).