5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

C35H51N7O2S — CID 170635958

IUPAC5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
SMILESCC/C=C(C)/C(=C\N(C)C)c1cnc(/C(=C\N)C(Nc2cc(C(=O)NCCN3CCOCC3CCC)cnc2C)=C2CCC2)s1
InChIInChI=1S/C35H51N7O2S/c1-7-10-24(3)30(22-41(5)6)32-21-39-35(45-32)29(19-36)33(26-12-9-13-26)40-31-18-27(20-38-25(31)4)34(43)37-14-15-42-16-17-44-23-28(42)11-8-2/h10,18-22,28,40H,7-9,11-17,23,36H2,1-6H3,(H,37,43)/b24-10+,29-19-,30-22+
InChIKeyBTGOZHNOERECRY-WULHKFJESA-N
MW633.91 g/mol
LogP6.19
Rot. Bonds14

About 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 170635958) has the molecular formula C35H51N7O2S and a molecular weight of 633.91 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
PubChem CID170635958
Molecular FormulaC35H51N7O2S
Molecular Weight633.91 g/mol
Exact Mass633.38
IUPAC Name5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
SMILESCC/C=C(C)/C(=C\N(C)C)c1cnc(/C(=C\N)C(Nc2cc(C(=O)NCCN3CCOCC3CCC)cnc2C)=C2CCC2)s1
InChIInChI=1S/C35H51N7O2S/c1-7-10-24(3)30(22-41(5)6)32-21-39-35(45-32)29(19-36)33(26-12-9-13-26)40-31-18-27(20-38-25(31)4)34(43)37-14-15-42-16-17-44-23-28(42)11-8-2/h10,18-22,28,40H,7-9,11-17,23,36H2,1-6H3,(H,37,43)/b24-10+,29-19-,30-22+
InChIKeyBTGOZHNOERECRY-WULHKFJESA-N
XLogP6.19
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.91
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (CID 170635958) is 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is CC/C=C(C)/C(=C\N(C)C)c1cnc(/C(=C\N)C(Nc2cc(C(=O)NCCN3CCOCC3CCC)cnc2C)=C2CCC2)s1.
What is the InChIKey of 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is BTGOZHNOERECRY-WULHKFJESA-N. The full InChI is InChI=1S/C35H51N7O2S/c1-7-10-24(3)30(22-41(5)6)32-21-39-35(45-32)29(19-36)33(26-12-9-13-26)40-31-18-27(20-38-25(31)4)34(43)37-14-15-42-16-17-44-23-28(42)11-8-2/h10,18-22,28,40H,7-9,11-17,23,36H2,1-6H3,(H,37,43)/b24-10+,29-19-,30-22+.
What are the key properties of 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 633.91 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-amino-1-cyclobutylidene-2-[5-[(1E,3E)-1-(dimethylamino)-3-methylhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enyl]amino]-6-methyl-N-[2-(3-propylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 170635958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).