N-[[(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 67081053

IUPACN-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1cccc(Cl)c1)c1cccc2cccnc12
InChIInChI=1S/C26H21ClN4O2S/c27-18-7-1-5-16(10-18)24-23(30-14-34-24)26(33)31-19(11-17-12-21(17)31)13-29-25(32)20-8-2-4-15-6-3-9-28-22(15)20/h1-10,14,17,19,21H,11-13H2,(H,29,32)/t17-,19+,21+/m1/s1
InChIKeyVGUULUSLZKYWCG-LMNJBCLMSA-N
MW489.00 g/mol
LogP5.04
Rot. Bonds5

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

N-[[(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 67081053) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-[[(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 NameN-[[(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 CID67081053
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC NameN-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1cccc(Cl)c1)c1cccc2cccnc12
InChIInChI=1S/C26H21ClN4O2S/c27-18-7-1-5-16(10-18)24-23(30-14-34-24)26(33)31-19(11-17-12-21(17)31)13-29-25(32)20-8-2-4-15-6-3-9-28-22(15)20/h1-10,14,17,19,21H,11-13H2,(H,29,32)/t17-,19+,21+/m1/s1
InChIKeyVGUULUSLZKYWCG-LMNJBCLMSA-N
XLogP5.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(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 N-[[(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 67081053) is N-[[(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 N-[[(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 N-[[(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 O=C(NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1ncsc1-c1cccc(Cl)c1)c1cccc2cccnc12.
What is the InChIKey of N-[[(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 VGUULUSLZKYWCG-LMNJBCLMSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c27-18-7-1-5-16(10-18)24-23(30-14-34-24)26(33)31-19(11-17-12-21(17)31)13-29-25(32)20-8-2-4-15-6-3-9-28-22(15)20/h1-10,14,17,19,21H,11-13H2,(H,29,32)/t17-,19+,21+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
N-[[(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 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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 67081053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).