7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C27H32N4O3S — CID 69373485

IUPAC7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1cccc2c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CCS5)CC3)ccnc12
InChIInChI=1S/C27H32N4O3S/c1-34-24-4-2-3-21-20(7-11-28-27(21)24)23(32)17-31-12-8-19(9-13-31)29-16-18-5-6-25-22(15-18)30-26(33)10-14-35-25/h2-7,11,15,19,23,29,32H,8-10,12-14,16-17H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyKDHUAMVXFSVMSP-HSZRJFAPSA-N
MW492.65 g/mol
LogP3.97
Rot. Bonds7

About 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 69373485) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID69373485
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1cccc2c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CCS5)CC3)ccnc12
InChIInChI=1S/C27H32N4O3S/c1-34-24-4-2-3-21-20(7-11-28-27(21)24)23(32)17-31-12-8-19(9-13-31)29-16-18-5-6-25-22(15-18)30-26(33)10-14-35-25/h2-7,11,15,19,23,29,32H,8-10,12-14,16-17H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyKDHUAMVXFSVMSP-HSZRJFAPSA-N
XLogP3.97
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 10277506
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 69373936
ethane;7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 143437106
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 68565786
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
CID 44535820
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one;hydrochloride
CID 44535819
7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299
2-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]quinolin-8-ol
CID 68982536

Frequently Asked Questions

What is the IUPAC name of 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 69373485) is 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1cccc2c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CCS5)CC3)ccnc12.
What is the InChIKey of 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is KDHUAMVXFSVMSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-34-24-4-2-3-21-20(7-11-28-27(21)24)23(32)17-31-12-8-19(9-13-31)29-16-18-5-6-25-22(15-18)30-26(33)10-14-35-25/h2-7,11,15,19,23,29,32H,8-10,12-14,16-17H2,1H3,(H,30,33)/t23-/m1/s1.
What are the key properties of 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 492.65 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 69373485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).