(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine

C19H23NS — CID 44531139

IUPAC(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCC[C@]1(C)CSc2ccccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C19H23NS/c1-3-13-19(2)14-21-17-12-8-7-11-16(17)18(20-19)15-9-5-4-6-10-15/h4-12,18,20H,3,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyBYOZHXDZPXDENF-RTBURBONSA-N
MW297.47 g/mol
LogP5.03
Rot. Bonds3

About (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine

(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 44531139) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID44531139
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCC[C@]1(C)CSc2ccccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C19H23NS/c1-3-13-19(2)14-21-17-12-8-7-11-16(17)18(20-19)15-9-5-4-6-10-15/h4-12,18,20H,3,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyBYOZHXDZPXDENF-RTBURBONSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine
CID 12269106
2164U90
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10-Piperazino-10,11-dihydrodibenzo-[b,f]thiepin
CID 199699
N-methyl-6,7,8,9-tetrahydro-5aH-dibenzothiophen-9a-amine
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N-methyl-6,6a,7,10-tetrahydrobenzo[c]thiochromen-10a-amine
CID 19107039
10AH-Dibenzo[B,D]thiopyran-10A-amine, 6,6A,7,8,9
CID 23274360
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
N-Ethyl-6,6a,7,8,9,10-hexahydro-10aH-dibenzo[b,d]thiopyran-10a-amine
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N,N'-bis[6-[(2-methylsulfanylphenyl)methylamino]hexyl]octane-1,8-diamine
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CID 57400994

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine (CID 44531139) is (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine is CCC[C@]1(C)CSc2ccccc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is BYOZHXDZPXDENF-RTBURBONSA-N. The full InChI is InChI=1S/C19H23NS/c1-3-13-19(2)14-21-17-12-8-7-11-16(17)18(20-19)15-9-5-4-6-10-15/h4-12,18,20H,3,13-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine?
(3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 297.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-methyl-5-phenyl-3-propyl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 44531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).