N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide

C27H24FN5O3S — CID 86653668

IUPACN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)c2nc(N)sc2-c2cccc(F)c2)nc2ccccc12
InChIInChI=1S/C27H24FN5O3S/c1-36-22-12-20(31-19-8-3-2-7-18(19)22)25(34)30-13-17-10-15-11-21(15)33(17)26(35)23-24(37-27(29)32-23)14-5-4-6-16(28)9-14/h2-9,12,15,17,21H,10-11,13H2,1H3,(H2,29,32)(H,30,34)/t15-,17+,21+/m1/s1
InChIKeySMPMPKSREFSKKA-KUDFPVQQSA-N
MW517.59 g/mol
LogP4.12
Rot. Bonds6

About N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide

N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 86653668) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide
PubChem CID86653668
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)c2nc(N)sc2-c2cccc(F)c2)nc2ccccc12
InChIInChI=1S/C27H24FN5O3S/c1-36-22-12-20(31-19-8-3-2-7-18(19)22)25(34)30-13-17-10-15-11-21(15)33(17)26(35)23-24(37-27(29)32-23)14-5-4-6-16(28)9-14/h2-9,12,15,17,21H,10-11,13H2,1H3,(H2,29,32)(H,30,34)/t15-,17+,21+/m1/s1
InChIKeySMPMPKSREFSKKA-KUDFPVQQSA-N
XLogP4.12
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide (CID 86653668) is N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)NC[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)c2nc(N)sc2-c2cccc(F)c2)nc2ccccc12.
What is the InChIKey of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?
The InChIKey is SMPMPKSREFSKKA-KUDFPVQQSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-36-22-12-20(31-19-8-3-2-7-18(19)22)25(34)30-13-17-10-15-11-21(15)33(17)26(35)23-24(37-27(29)32-23)14-5-4-6-16(28)9-14/h2-9,12,15,17,21H,10-11,13H2,1H3,(H2,29,32)(H,30,34)/t15-,17+,21+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide?
N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 86653668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).