5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide

C30H43N7O3S — CID 170635888

IUPAC5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CCCC3(C)C)cnc2C)s1
InChIInChI=1S/C30H43N7O3S/c1-8-10-25(40-7)23(19-36(5)6)26-18-34-29(41-26)22(16-31)28(39)35-24-15-21(17-33-20(24)2)27(38)32-12-14-37-13-9-11-30(37,3)4/h10,15-19H,8-9,11-14,31H2,1-7H3,(H,32,38)(H,35,39)/b22-16-,23-19+,25-10-
InChIKeyASZXXNHDFNLDII-DMAHHYBMSA-N
MW581.79 g/mol
LogP4.23
Rot. Bonds12

About 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide

5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 170635888) has the molecular formula C30H43N7O3S and a molecular weight of 581.79 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID170635888
Molecular FormulaC30H43N7O3S
Molecular Weight581.79 g/mol
Exact Mass581.31
IUPAC Name5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CCCC3(C)C)cnc2C)s1
InChIInChI=1S/C30H43N7O3S/c1-8-10-25(40-7)23(19-36(5)6)26-18-34-29(41-26)22(16-31)28(39)35-24-15-21(17-33-20(24)2)27(38)32-12-14-37-13-9-11-30(37,3)4/h10,15-19H,8-9,11-14,31H2,1-7H3,(H,32,38)(H,35,39)/b22-16-,23-19+,25-10-
InChIKeyASZXXNHDFNLDII-DMAHHYBMSA-N
XLogP4.23
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.79
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide (CID 170635888) is 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide is CC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CCCC3(C)C)cnc2C)s1.
What is the InChIKey of 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is ASZXXNHDFNLDII-DMAHHYBMSA-N. The full InChI is InChI=1S/C30H43N7O3S/c1-8-10-25(40-7)23(19-36(5)6)26-18-34-29(41-26)22(16-31)28(39)35-24-15-21(17-33-20(24)2)27(38)32-12-14-37-13-9-11-30(37,3)4/h10,15-19H,8-9,11-14,31H2,1-7H3,(H,32,38)(H,35,39)/b22-16-,23-19+,25-10-.
What are the key properties of 5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide?
5-[[(Z)-3-amino-2-[5-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 581.79 g/mol, XLogP of 4.23, 12 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-[(1E,3Z)-1-(dimethylamino)-3-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 170635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).