N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide

C27H31N5O5S — CID 143650741

IUPACN-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CCN(C(=O)CO)C[C@@H]3c3n[nH]c(=O)s3)cc2)c2c(n1)CCCC2
InChIInChI=1S/C27H31N5O5S/c1-16-12-18(20-4-2-3-5-22(20)28-16)15-37-19-8-6-17(7-9-19)25(35)29-23-10-11-32(24(34)14-33)13-21(23)26-30-31-27(36)38-26/h6-9,12,21,23,33H,2-5,10-11,13-15H2,1H3,(H,29,35)(H,31,36)/t21-,23+/m0/s1
InChIKeyWWZJQEUOKUYQJZ-JTHBVZDNSA-N
MW537.64 g/mol
LogP2.10
Rot. Bonds7

About N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide

N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide (PubChem CID 143650741) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide
PubChem CID143650741
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CCN(C(=O)CO)C[C@@H]3c3n[nH]c(=O)s3)cc2)c2c(n1)CCCC2
InChIInChI=1S/C27H31N5O5S/c1-16-12-18(20-4-2-3-5-22(20)28-16)15-37-19-8-6-17(7-9-19)25(35)29-23-10-11-32(24(34)14-33)13-21(23)26-30-31-27(36)38-26/h6-9,12,21,23,33H,2-5,10-11,13-15H2,1H3,(H,29,35)(H,31,36)/t21-,23+/m0/s1
InChIKeyWWZJQEUOKUYQJZ-JTHBVZDNSA-N
XLogP2.10
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide with MolForge

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Related Compounds

N-[1-benzoyl-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650481
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
4-[(2-methylquinolin-4-yl)methoxy]-N-[6-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclohex-3-en-1-yl]benzamide
CID 143650546
4-[[2-methyl-6-(2-methylphenyl)-4-pyridinyl]methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 143651019
4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 143651251
tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate
CID 143650872
5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143651001
N-[[1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650486
N-(2-methyl-6-oxocyclohexyl)-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729958
(3R,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 87907354
4-[(2,5-dimethylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)ethyl]benzamide
CID 143651192
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 22258660

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide (CID 143650741) is N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CCN(C(=O)CO)C[C@@H]3c3n[nH]c(=O)s3)cc2)c2c(n1)CCCC2.
What is the InChIKey of N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide?
The InChIKey is WWZJQEUOKUYQJZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-16-12-18(20-4-2-3-5-22(20)28-16)15-37-19-8-6-17(7-9-19)25(35)29-23-10-11-32(24(34)14-33)13-21(23)26-30-31-27(36)38-26/h6-9,12,21,23,33H,2-5,10-11,13-15H2,1H3,(H,29,35)(H,31,36)/t21-,23+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide?
N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide has a molecular weight of 537.64 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 143650741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).