[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

C27H28N4O3S — CID 123986807

IUPAC[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(O)CC2CNC(O)c2cccc3cccnc23)s1
InChIInChI=1S/C27H28N4O3S/c1-17-30-24(19-7-3-2-4-8-19)25(35-17)27(34)31-14-12-21(32)15-20(31)16-29-26(33)22-11-5-9-18-10-6-13-28-23(18)22/h2-11,13,20-21,26,29,32-33H,12,14-16H2,1H3
InChIKeyYGZHDALHJMSKBF-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.91
Rot. Bonds6

About [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 123986807) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID123986807
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(O)CC2CNC(O)c2cccc3cccnc23)s1
InChIInChI=1S/C27H28N4O3S/c1-17-30-24(19-7-3-2-4-8-19)25(35-17)27(34)31-14-12-21(32)15-20(31)16-29-26(33)22-11-5-9-18-10-6-13-28-23(18)22/h2-11,13,20-21,26,29,32-33H,12,14-16H2,1H3
InChIKeyYGZHDALHJMSKBF-UHFFFAOYSA-N
XLogP3.91
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70681619
N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683740
N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683743
N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70685887
N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70688011
N-[[(2S,3R)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70690041
N-[[(2S,3S)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70694255
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683739
N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683744
N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70685891
N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70694256
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 73346054

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (CID 123986807) is [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CCC(O)CC2CNC(O)c2cccc3cccnc23)s1.
What is the InChIKey of [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is YGZHDALHJMSKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17-30-24(19-7-3-2-4-8-19)25(35-17)27(34)31-14-12-21(32)15-20(31)16-29-26(33)22-11-5-9-18-10-6-13-28-23(18)22/h2-11,13,20-21,26,29,32-33H,12,14-16H2,1H3.
What are the key properties of [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
[4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 488.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[[[hydroxy(quinolin-8-yl)methyl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 123986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).