(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

C18H25N3OS — CID 97144204

IUPAC(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESCCCn1c(CN2CCS[C@@H]3COCC[C@@H]32)nc2ccccc21
InChIInChI=1S/C18H25N3OS/c1-2-8-21-15-6-4-3-5-14(15)19-18(21)12-20-9-11-23-17-13-22-10-7-16(17)20/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyRQGPIIHQHCKHFF-DLBZAZTESA-N
MW331.48 g/mol
LogP3.15
Rot. Bonds4

About (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (PubChem CID 97144204) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
PubChem CID97144204
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESCCCn1c(CN2CCS[C@@H]3COCC[C@@H]32)nc2ccccc21
InChIInChI=1S/C18H25N3OS/c1-2-8-21-15-6-4-3-5-14(15)19-18(21)12-20-9-11-23-17-13-22-10-7-16(17)20/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyRQGPIIHQHCKHFF-DLBZAZTESA-N
XLogP3.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine with MolForge

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Launch Full Analysis

Related Compounds

1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 75515087
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
N-methyl-1-(oxolan-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanamine
CID 79757032
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
1-(oxan-4-yl)-2-(1-propylbenzimidazol-2-yl)ethanamine
CID 79757035
1-[(1-propylbenzimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 79753236
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole
CID 95792196
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 115824359
2-methyl-2-morpholin-4-yl-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine
CID 119137471
1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 84593574

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The IUPAC name of (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (CID 97144204) is (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.
What is the SMILES notation for (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The canonical SMILES for (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is CCCn1c(CN2CCS[C@@H]3COCC[C@@H]32)nc2ccccc21.
What is the InChIKey of (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The InChIKey is RQGPIIHQHCKHFF-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-8-21-15-6-4-3-5-14(15)19-18(21)12-20-9-11-23-17-13-22-10-7-16(17)20/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine has a molecular weight of 331.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is sourced from PubChem (CID 97144204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).