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;octane

C33H52N6O3S — CID 170635868

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;octane
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCCC
InChIInChI=1S/C25H34N6O3S.C8H18/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;1-3-5-7-8-6-4-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-8H2,1-2H3/b18-12-,19-15+,21-9-;
InChIKeySGBLWCKIJZUXGY-ZAIYWHCOSA-N
MW612.89 g/mol
LogP7.13
Rot. Bonds16

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;octane

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;octane (PubChem CID 170635868) has the molecular formula C33H52N6O3S and a molecular weight of 612.89 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;octane.

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;octane
PubChem CID170635868
Molecular FormulaC33H52N6O3S
Molecular Weight612.89 g/mol
Exact Mass612.38
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;octane
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCCC
InChIInChI=1S/C25H34N6O3S.C8H18/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;1-3-5-7-8-6-4-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-8H2,1-2H3/b18-12-,19-15+,21-9-;
InChIKeySGBLWCKIJZUXGY-ZAIYWHCOSA-N
XLogP7.13
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;octane?
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;octane (CID 170635868) 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;octane.
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;octane?
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;octane is CC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCCC.
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;octane?
The InChIKey is SGBLWCKIJZUXGY-ZAIYWHCOSA-N. The full InChI is InChI=1S/C25H34N6O3S.C8H18/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;1-3-5-7-8-6-4-2/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-8H2,1-2H3/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;octane?
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;octane has a molecular weight of 612.89 g/mol, XLogP of 7.13, 16 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;octane is sourced from PubChem (CID 170635868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).