2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide

C26H21ClN4O2S — CID 158748135

IUPAC2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cccc2ccc(C[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3ncsc3-c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H21ClN4O2S/c27-17-5-1-4-15(9-17)24-23(29-13-34-24)26(33)31-19(10-16-11-21(16)31)12-18-8-7-14-3-2-6-20(25(28)32)22(14)30-18/h1-9,13,16,19,21H,10-12H2,(H2,28,32)/t16-,19+,21+/m1/s1
InChIKeyINDCSOVMYIUZDY-PBEJRMEISA-N
MW489.00 g/mol
LogP4.96
Rot. Bonds5

About 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide

2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (PubChem CID 158748135) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
PubChem CID158748135
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cccc2ccc(C[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3ncsc3-c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H21ClN4O2S/c27-17-5-1-4-15(9-17)24-23(29-13-34-24)26(33)31-19(10-16-11-21(16)31)12-18-8-7-14-3-2-6-20(25(28)32)22(14)30-18/h1-9,13,16,19,21H,10-12H2,(H2,28,32)/t16-,19+,21+/m1/s1
InChIKeyINDCSOVMYIUZDY-PBEJRMEISA-N
XLogP4.96
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-1,2-Diaminocyclohexane derivative, 5d
CID 44520922
cis-1,2-Diaminocyclohexane derivative, 5b
CID 44520920
Pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57394197
N-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-1-(2-methylpropanoyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 44454956
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,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
5-Chloro-N-(1-quinolin-6-ylmethyl-piperidin-4-yl)-2-[(thiazol-2-ylmethyl)-amino]-benzamide
CID 44403468
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683739

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (CID 158748135) is 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is NC(=O)c1cccc2ccc(C[C@@H]3C[C@@H]4C[C@@H]4N3C(=O)c3ncsc3-c3cccc(Cl)c3)nc12.
What is the InChIKey of 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The InChIKey is INDCSOVMYIUZDY-PBEJRMEISA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c27-17-5-1-4-15(9-17)24-23(29-13-34-24)26(33)31-19(10-16-11-21(16)31)12-18-8-7-14-3-2-6-20(25(28)32)22(14)30-18/h1-9,13,16,19,21H,10-12H2,(H2,28,32)/t16-,19+,21+/m1/s1.
What are the key properties of 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 158748135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).