5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

C24H29N3OS — CID 45202028

IUPAC5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCCCc1ncc(CN2CCC(c3cccc(OC)c3)Sc3ccccc32)[nH]1
InChIInChI=1S/C24H29N3OS/c1-3-4-12-24-25-16-19(26-24)17-27-14-13-22(18-8-7-9-20(15-18)28-2)29-23-11-6-5-10-21(23)27/h5-11,15-16,22H,3-4,12-14,17H2,1-2H3,(H,25,26)
InChIKeyBHAFWUJRDWIUQH-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.00
Rot. Bonds7

About 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45202028) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45202028
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCCCCc1ncc(CN2CCC(c3cccc(OC)c3)Sc3ccccc32)[nH]1
InChIInChI=1S/C24H29N3OS/c1-3-4-12-24-25-16-19(26-24)17-27-14-13-22(18-8-7-9-20(15-18)28-2)29-23-11-6-5-10-21(23)27/h5-11,15-16,22H,3-4,12-14,17H2,1-2H3,(H,25,26)
InChIKeyBHAFWUJRDWIUQH-UHFFFAOYSA-N
XLogP6.00
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine with MolForge

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Related Compounds

4-methoxy-2-[[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45242971
(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42276147
4-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56896768
(2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42169910
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45202865
N-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine
CID 131924607
2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol
CID 26359055
3-[5-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
CID 56707792
(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42471412
(4R,5S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165427310
1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 110106399
3-(3-butoxypropyl)-2-(3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3792966

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45202028) is 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is CCCCc1ncc(CN2CCC(c3cccc(OC)c3)Sc3ccccc32)[nH]1.
What is the InChIKey of 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is BHAFWUJRDWIUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-3-4-12-24-25-16-19(26-24)17-27-14-13-22(18-8-7-9-20(15-18)28-2)29-23-11-6-5-10-21(23)27/h5-11,15-16,22H,3-4,12-14,17H2,1-2H3,(H,25,26).
What are the key properties of 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 407.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45202028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).