5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane

C35H54N6O3S — CID 170635911

IUPAC5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane
SMILESCC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCC(C)CCC
InChIInChI=1S/C26H34N6O3S.C9H20/c1-5-7-9-19(26-32(4)11-8-12-35-26)22-16-30-25(36-22)20(14-27)24(34)31-21-13-18(15-29-17(21)3)23(33)28-10-6-2;1-4-6-8-9(3)7-5-2/h7,9,13-16H,5-6,8,10-12,27H2,1-4H3,(H,28,33)(H,31,34);9H,4-8H2,1-3H3/b9-7+,20-14-,26-19-;
InChIKeySYGKYARRJIORGZ-FROQFIBRSA-N
MW638.92 g/mol
LogP7.52
Rot. Bonds14

About 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane

5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane (PubChem CID 170635911) has the molecular formula C35H54N6O3S and a molecular weight of 638.92 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane.

Molecular Properties

Compound Name5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane
PubChem CID170635911
Molecular FormulaC35H54N6O3S
Molecular Weight638.92 g/mol
Exact Mass638.40
IUPAC Name5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane
SMILESCC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCC(C)CCC
InChIInChI=1S/C26H34N6O3S.C9H20/c1-5-7-9-19(26-32(4)11-8-12-35-26)22-16-30-25(36-22)20(14-27)24(34)31-21-13-18(15-29-17(21)3)23(33)28-10-6-2;1-4-6-8-9(3)7-5-2/h7,9,13-16H,5-6,8,10-12,27H2,1-4H3,(H,28,33)(H,31,34);9H,4-8H2,1-3H3/b9-7+,20-14-,26-19-;
InChIKeySYGKYARRJIORGZ-FROQFIBRSA-N
XLogP7.52
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane?
The IUPAC name of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane (CID 170635911) is 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane.
What is the SMILES notation for 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane?
The canonical SMILES for 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane is CC/C=C/C(=C1/OCCCN1C)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCC)cnc2C)s1.CCCCC(C)CCC.
What is the InChIKey of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane?
The InChIKey is SYGKYARRJIORGZ-FROQFIBRSA-N. The full InChI is InChI=1S/C26H34N6O3S.C9H20/c1-5-7-9-19(26-32(4)11-8-12-35-26)22-16-30-25(36-22)20(14-27)24(34)31-21-13-18(15-29-17(21)3)23(33)28-10-6-2;1-4-6-8-9(3)7-5-2/h7,9,13-16H,5-6,8,10-12,27H2,1-4H3,(H,28,33)(H,31,34);9H,4-8H2,1-3H3/b9-7+,20-14-,26-19-;.
What are the key properties of 5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane?
5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane has a molecular weight of 638.92 g/mol, XLogP of 7.52, 14 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-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-propylpyridine-3-carboxamide;4-methyloctane is sourced from PubChem (CID 170635911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).