3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

C25H39N3O2S — CID 170404166

IUPAC3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(CC3CCC(N)CC3)CC1)CCS2
InChIInChI=1S/C25H39N3O2S/c1-30-23-6-7-24-21(17-23)18-28(14-15-31-24)25(29)10-13-27-11-8-20(9-12-27)16-19-2-4-22(26)5-3-19/h6-7,17,19-20,22H,2-5,8-16,18,26H2,1H3
InChIKeyQQUOWKBAOFVBFJ-UHFFFAOYSA-N
MW445.67 g/mol
LogP4.14
Rot. Bonds6

About 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (PubChem CID 170404166) has the molecular formula C25H39N3O2S and a molecular weight of 445.67 g/mol. Its IUPAC name is 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
PubChem CID170404166
Molecular FormulaC25H39N3O2S
Molecular Weight445.67 g/mol
Exact Mass445.28
IUPAC Name3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(CC3CCC(N)CC3)CC1)CCS2
InChIInChI=1S/C25H39N3O2S/c1-30-23-6-7-24-21(17-23)18-28(14-15-31-24)25(29)10-13-27-11-8-20(9-12-27)16-19-2-4-22(26)5-3-19/h6-7,17,19-20,22H,2-5,8-16,18,26H2,1H3
InChIKeyQQUOWKBAOFVBFJ-UHFFFAOYSA-N
XLogP4.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one with MolForge

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 46931254
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
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
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)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
3-[4-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-1-yl]-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 67471412
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The IUPAC name of 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (CID 170404166) is 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The canonical SMILES for 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CCN1CCC(CC3CCC(N)CC3)CC1)CCS2.
What is the InChIKey of 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The InChIKey is QQUOWKBAOFVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2S/c1-30-23-6-7-24-21(17-23)18-28(14-15-31-24)25(29)10-13-27-11-8-20(9-12-27)16-19-2-4-22(26)5-3-19/h6-7,17,19-20,22H,2-5,8-16,18,26H2,1H3.
What are the key properties of 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one has a molecular weight of 445.67 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is sourced from PubChem (CID 170404166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).