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

C18H22ClN5O4S — CID 46861590

IUPACethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2
InChIInChI=1S/C18H22ClN5O4S/c1-3-28-15(25)4-6-20-17(26)23-18-22-12-5-7-24(10-14(12)29-18)11-8-13(27-2)16(19)21-9-11/h8-9H,3-7,10H2,1-2H3,(H2,20,22,23,26)
InChIKeyMOVQWBBLACTWID-UHFFFAOYSA-N
MW439.93 g/mol
LogP2.84
Rot. Bonds7

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

ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate (PubChem CID 46861590) has the molecular formula C18H22ClN5O4S and a molecular weight of 439.93 g/mol. Its IUPAC name is ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate
PubChem CID46861590
Molecular FormulaC18H22ClN5O4S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2
InChIInChI=1S/C18H22ClN5O4S/c1-3-28-15(25)4-6-20-17(26)23-18-22-12-5-7-24(10-14(12)29-18)11-8-13(27-2)16(19)21-9-11/h8-9H,3-7,10H2,1-2H3,(H2,20,22,23,26)
InChIKeyMOVQWBBLACTWID-UHFFFAOYSA-N
XLogP2.84
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate?
The IUPAC name of 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) is ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2.
What is the InChIKey of ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate?
The InChIKey is MOVQWBBLACTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S/c1-3-28-15(25)4-6-20-17(26)23-18-22-12-5-7-24(10-14(12)29-18)11-8-13(27-2)16(19)21-9-11/h8-9H,3-7,10H2,1-2H3,(H2,20,22,23,26).
What are the key properties of ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate?
ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate has a molecular weight of 439.93 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 46861590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).