5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide

C30H38N6O4S — CID 170636018

IUPAC5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESC/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1
InChIInChI=1S/C30H38N6O4S/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38)/b23-4-,24-14-
InChIKeyCJBTZPXNCGWBTI-SYDLXDFSSA-N
MW578.74 g/mol
LogP4.07
Rot. Bonds9

About 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide

5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 170636018) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID170636018
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC Name5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESC/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1
InChIInChI=1S/C30H38N6O4S/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38)/b23-4-,24-14-
InChIKeyCJBTZPXNCGWBTI-SYDLXDFSSA-N
XLogP4.07
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide (CID 170636018) is 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide is C/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1.
What is the InChIKey of 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is CJBTZPXNCGWBTI-SYDLXDFSSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38)/b23-4-,24-14-.
What are the key properties of 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide?
5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 170636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).