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]-6-methyl-N-propylpyridine-3-carboxamide

C25H34N6O3S — CID 170635869

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]-6-methyl-N-propylpyridine-3-carboxamide
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1
InChIInChI=1S/C25H34N6O3S/c1-7-9-21(34-6)19(15-31(4)5)22-14-29-25(35-22)18(12-26)24(33)30-20-11-17(13-28-16(20)3)23(32)27-10-8-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33)/b18-12-,19-15+,21-9-
InChIKeySREDBGWGHBXIGX-OMGWPFKCSA-N
MW498.65 g/mol
LogP3.77
Rot. Bonds11

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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-3-carboxamide (PubChem CID 170635869) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-3-carboxamide
PubChem CID170635869
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
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]-6-methyl-N-propylpyridine-3-carboxamide
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1
InChIInChI=1S/C25H34N6O3S/c1-7-9-21(34-6)19(15-31(4)5)22-14-29-25(35-22)18(12-26)24(33)30-20-11-17(13-28-16(20)3)23(32)27-10-8-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33)/b18-12-,19-15+,21-9-
InChIKeySREDBGWGHBXIGX-OMGWPFKCSA-N
XLogP3.77
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-3-carboxamide (CID 170635869) 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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-3-carboxamide is CC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)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]-6-methyl-N-propylpyridine-3-carboxamide?
The InChIKey is SREDBGWGHBXIGX-OMGWPFKCSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-7-9-21(34-6)19(15-31(4)5)22-14-29-25(35-22)18(12-26)24(33)30-20-11-17(13-28-16(20)3)23(32)27-10-8-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33)/b18-12-,19-15+,21-9-.
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]-6-methyl-N-propylpyridine-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]-6-methyl-N-propylpyridine-3-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-6-methyl-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 170635869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).