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;1-hexyl-1-methylcyclobutane

C36H56N6O3S — CID 170636016

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;1-hexyl-1-methylcyclobutane
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCC1(C)CCC1
InChIInChI=1S/C25H34N6O3S.C11H22/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;1-3-4-5-6-8-11(2)9-7-10-11/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-10H2,1-2H3/b18-12-,19-15+,21-9-;
InChIKeyRRLBZWWVNZNJOR-ZAIYWHCOSA-N
MW652.95 g/mol
LogP7.91
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;1-hexyl-1-methylcyclobutane

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;1-hexyl-1-methylcyclobutane (PubChem CID 170636016) has the molecular formula C36H56N6O3S and a molecular weight of 652.95 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;1-hexyl-1-methylcyclobutane.

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;1-hexyl-1-methylcyclobutane
PubChem CID170636016
Molecular FormulaC36H56N6O3S
Molecular Weight652.95 g/mol
Exact Mass652.41
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;1-hexyl-1-methylcyclobutane
SMILESCC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCC1(C)CCC1
InChIInChI=1S/C25H34N6O3S.C11H22/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;1-3-4-5-6-8-11(2)9-7-10-11/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-10H2,1-2H3/b18-12-,19-15+,21-9-;
InChIKeyRRLBZWWVNZNJOR-ZAIYWHCOSA-N
XLogP7.91
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 57.91
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;1-hexyl-1-methylcyclobutane?
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;1-hexyl-1-methylcyclobutane (CID 170636016) 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;1-hexyl-1-methylcyclobutane.
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;1-hexyl-1-methylcyclobutane?
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;1-hexyl-1-methylcyclobutane is CC/C=C(OC)/C(=C\N(C)C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCCCC1(C)CCC1.
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;1-hexyl-1-methylcyclobutane?
The InChIKey is RRLBZWWVNZNJOR-ZAIYWHCOSA-N. The full InChI is InChI=1S/C25H34N6O3S.C11H22/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;1-3-4-5-6-8-11(2)9-7-10-11/h9,11-15H,7-8,10,26H2,1-6H3,(H,27,32)(H,30,33);3-10H2,1-2H3/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;1-hexyl-1-methylcyclobutane?
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;1-hexyl-1-methylcyclobutane has a molecular weight of 652.95 g/mol, XLogP of 7.91, 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;1-hexyl-1-methylcyclobutane is sourced from PubChem (CID 170636016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).