[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C23H25ClN2O2S — CID 42924771

IUPAC[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2S1
InChIInChI=1S/C23H25ClN2O2S/c1-16-10-15-26(20-4-2-3-5-21(20)29-16)23(28)18-11-13-25(14-12-18)22(27)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3
InChIKeyOUYYMYUADJOXNR-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.11
Rot. Bonds2

About [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 42924771) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID42924771
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2S1
InChIInChI=1S/C23H25ClN2O2S/c1-16-10-15-26(20-4-2-3-5-21(20)29-16)23(28)18-11-13-25(14-12-18)22(27)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3
InChIKeyOUYYMYUADJOXNR-UHFFFAOYSA-N
XLogP5.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 42924771) is [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2S1.
What is the InChIKey of [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is OUYYMYUADJOXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-16-10-15-26(20-4-2-3-5-21(20)29-16)23(28)18-11-13-25(14-12-18)22(27)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3.
What are the key properties of [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 428.99 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 42924771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).