1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea

C20H22ClF2N7O2S — CID 46872415

IUPAC1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
SMILESCOc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIInChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
InChIKeyMFASFQBUVZVOCJ-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.59
Rot. Bonds8

About 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea

1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea (PubChem CID 46872415) has the molecular formula C20H22ClF2N7O2S and a molecular weight of 497.96 g/mol. Its IUPAC name is 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
PubChem CID46872415
Molecular FormulaC20H22ClF2N7O2S
Molecular Weight497.96 g/mol
Exact Mass497.12
IUPAC Name1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
SMILESCOc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIInChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
InChIKeyMFASFQBUVZVOCJ-UHFFFAOYSA-N
XLogP3.59
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea with MolForge

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Related Compounds

N-[5-(5-Methoxypyridin-3-Yl)-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-Yl]acetamide
CID 46872177
1-ethyl-3-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 46873664
1-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(2-propoxyethyl)urea
CID 46873665
N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 122180514
1-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-(1-propan-2-ylimidazol-4-yl)ethyl]urea
CID 122180515
1-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea
CID 122180516
1-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
CID 122180517
1-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]-3-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 122180518
1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 122180519
1-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]urea
CID 122180521
1-[2-[1-(2-hydroxyethyl)imidazol-4-yl]ethyl]-3-[5-(5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 122180522
ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate
CID 46861590

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
The IUPAC name of 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea (CID 46872415) is 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea is COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl.
What is the InChIKey of 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
The InChIKey is MFASFQBUVZVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31).
What are the key properties of 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea has a molecular weight of 497.96 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea is sourced from PubChem (CID 46872415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).