2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C24H22N4O3S2 — CID 118753945

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCn1cnnc1Sc1ccc(CN2CCC(c3ccc4c(c3)OCO4)Sc3ccccc32)o1
InChIInChI=1S/C24H22N4O3S2/c1-27-14-25-26-24(27)33-23-9-7-17(31-23)13-28-11-10-21(32-22-5-3-2-4-18(22)28)16-6-8-19-20(12-16)30-15-29-19/h2-9,12,14,21H,10-11,13,15H2,1H3
InChIKeyXFHLXVZXOAKSPQ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.53
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 118753945) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID118753945
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCn1cnnc1Sc1ccc(CN2CCC(c3ccc4c(c3)OCO4)Sc3ccccc32)o1
InChIInChI=1S/C24H22N4O3S2/c1-27-14-25-26-24(27)33-23-9-7-17(31-23)13-28-11-10-21(32-22-5-3-2-4-18(22)28)16-6-8-19-20(12-16)30-15-29-19/h2-9,12,14,21H,10-11,13,15H2,1H3
InChIKeyXFHLXVZXOAKSPQ-UHFFFAOYSA-N
XLogP5.53
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 118758495
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45202865
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxyphenol
CID 45168640
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42431423
2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol
CID 125174656
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 31134558
(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42361802
N,N-dimethyl-3-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]propan-1-amine
CID 170867227
1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45226895

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 118753945) is 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is Cn1cnnc1Sc1ccc(CN2CCC(c3ccc4c(c3)OCO4)Sc3ccccc32)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is XFHLXVZXOAKSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-27-14-25-26-24(27)33-23-9-7-17(31-23)13-28-11-10-21(32-22-5-3-2-4-18(22)28)16-6-8-19-20(12-16)30-15-29-19/h2-9,12,14,21H,10-11,13,15H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 478.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 118753945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).