3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one

C27H36N2OS — CID 58484368

IUPAC3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)[C@H](C)[C@H](C)S2
InChIInChI=1S/C27H36N2OS/c1-20-9-10-26-25(17-20)19-29(21(2)22(3)31-26)27(30)13-16-28-14-11-24(12-15-28)18-23-7-5-4-6-8-23/h4-10,17,21-22,24H,11-16,18-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyYGDPDGWSQABVSA-YADHBBJMSA-N
MW436.67 g/mol
LogP5.55
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one

3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one (PubChem CID 58484368) has the molecular formula C27H36N2OS and a molecular weight of 436.67 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
PubChem CID58484368
Molecular FormulaC27H36N2OS
Molecular Weight436.67 g/mol
Exact Mass436.25
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)[C@H](C)[C@H](C)S2
InChIInChI=1S/C27H36N2OS/c1-20-9-10-26-25(17-20)19-29(21(2)22(3)31-26)27(30)13-16-28-14-11-24(12-15-28)18-23-7-5-4-6-8-23/h4-10,17,21-22,24H,11-16,18-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyYGDPDGWSQABVSA-YADHBBJMSA-N
XLogP5.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one 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

3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 25222075
3-(4-benzylpiperidin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 109032554
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinazolin-2-one
CID 22377654

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one (CID 58484368) is 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one is Cc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)[C@H](C)[C@H](C)S2.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The InChIKey is YGDPDGWSQABVSA-YADHBBJMSA-N. The full InChI is InChI=1S/C27H36N2OS/c1-20-9-10-26-25(17-20)19-29(21(2)22(3)31-26)27(30)13-16-28-14-11-24(12-15-28)18-23-7-5-4-6-8-23/h4-10,17,21-22,24H,11-16,18-19H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one has a molecular weight of 436.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one is sourced from PubChem (CID 58484368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).