4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine

C18H21N5OS — CID 123454909

IUPAC4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN(Cc1cccc(C3N=NNN3)c1)CCS2
InChIInChI=1S/C18H21N5OS/c1-24-16-5-6-17-15(10-16)12-23(7-8-25-17)11-13-3-2-4-14(9-13)18-19-21-22-20-18/h2-6,9-10,18H,7-8,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyQCOFSJLRNIVWNF-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.28
Rot. Bonds4

About 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine

4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 123454909) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID123454909
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN(Cc1cccc(C3N=NNN3)c1)CCS2
InChIInChI=1S/C18H21N5OS/c1-24-16-5-6-17-15(10-16)12-23(7-8-25-17)11-13-3-2-4-14(9-13)18-19-21-22-20-18/h2-6,9-10,18H,7-8,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKeyQCOFSJLRNIVWNF-UHFFFAOYSA-N
XLogP3.28
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-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-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 59264472
13-methoxy-9-[(3-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793117
5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 3041284
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine (CID 123454909) is 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine is COc1ccc2c(c1)CN(Cc1cccc(C3N=NNN3)c1)CCS2.
What is the InChIKey of 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is QCOFSJLRNIVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-24-16-5-6-17-15(10-16)12-23(7-8-25-17)11-13-3-2-4-14(9-13)18-19-21-22-20-18/h2-6,9-10,18H,7-8,11-12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine?
4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 355.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 123454909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).