N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide

C26H29N5OS — CID 143408606

IUPACN-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide
SMILESCCCNCC1CC=c2nc(C3=CC=CCC3NC(=O)C3=NC4C=CC=CC4C=C3)sc2=N1
InChIInChI=1S/C26H29N5OS/c1-2-15-27-16-18-12-14-23-26(28-18)33-25(31-23)19-8-4-6-10-21(19)30-24(32)22-13-11-17-7-3-5-9-20(17)29-22/h3-9,11,13-14,17-18,20-21,27H,2,10,12,15-16H2,1H3,(H,30,32)
InChIKeyGXFQHXWNVQXXGV-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.26
Rot. Bonds7

About N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide

N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide (PubChem CID 143408606) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide
PubChem CID143408606
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC NameN-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide
SMILESCCCNCC1CC=c2nc(C3=CC=CCC3NC(=O)C3=NC4C=CC=CC4C=C3)sc2=N1
InChIInChI=1S/C26H29N5OS/c1-2-15-27-16-18-12-14-23-26(28-18)33-25(31-23)19-8-4-6-10-21(19)30-24(32)22-13-11-17-7-3-5-9-20(17)29-22/h3-9,11,13-14,17-18,20-21,27H,2,10,12,15-16H2,1H3,(H,30,32)
InChIKeyGXFQHXWNVQXXGV-UHFFFAOYSA-N
XLogP2.26
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide?
The IUPAC name of N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide (CID 143408606) is N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide?
The canonical SMILES for N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide is CCCNCC1CC=c2nc(C3=CC=CCC3NC(=O)C3=NC4C=CC=CC4C=C3)sc2=N1.
What is the InChIKey of N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide?
The InChIKey is GXFQHXWNVQXXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-2-15-27-16-18-12-14-23-26(28-18)33-25(31-23)19-8-4-6-10-21(19)30-24(32)22-13-11-17-7-3-5-9-20(17)29-22/h3-9,11,13-14,17-18,20-21,27H,2,10,12,15-16H2,1H3,(H,30,32).
What are the key properties of N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide?
N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(propylaminomethyl)-5,6-dihydro-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclohexa-2,4-dien-1-yl]-4a,8a-dihydroquinoline-2-carboxamide is sourced from PubChem (CID 143408606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).