(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide

C36H54N6O3S — CID 170636044

IUPAC(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C(\OC)N(C)C)s1)C(C)=C(C)CC)C(=O)NCCN1CCCC12CCC2
InChIInChI=1S/C36H54N6O3S/c1-9-12-15-28(35(45-8)41(6)7)31-24-39-34(46-31)29(23-37)33(44)40-30(26(5)25(4)10-2)22-27(11-3)32(43)38-19-21-42-20-14-18-36(42)16-13-17-36/h11-12,15,22-24H,9-10,13-14,16-21,37H2,1-8H3,(H,38,43)(H,40,44)/b15-12+,26-25?,27-11+,29-23-,30-22+,35-28-
InChIKeyLTCKDPJLEHYXGO-JHXQPURHSA-N
MW650.93 g/mol
LogP6.11
Rot. Bonds15

About (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide

(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide (PubChem CID 170636044) has the molecular formula C36H54N6O3S and a molecular weight of 650.93 g/mol. Its IUPAC name is (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide.

Molecular Properties

Compound Name(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
PubChem CID170636044
Molecular FormulaC36H54N6O3S
Molecular Weight650.93 g/mol
Exact Mass650.40
IUPAC Name(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C(\OC)N(C)C)s1)C(C)=C(C)CC)C(=O)NCCN1CCCC12CCC2
InChIInChI=1S/C36H54N6O3S/c1-9-12-15-28(35(45-8)41(6)7)31-24-39-34(46-31)29(23-37)33(44)40-30(26(5)25(4)10-2)22-27(11-3)32(43)38-19-21-42-20-14-18-36(42)16-13-17-36/h11-12,15,22-24H,9-10,13-14,16-21,37H2,1-8H3,(H,38,43)(H,40,44)/b15-12+,26-25?,27-11+,29-23-,30-22+,35-28-
InChIKeyLTCKDPJLEHYXGO-JHXQPURHSA-N
XLogP6.11
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 56.11
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'}

Analyze (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The IUPAC name of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide (CID 170636044) is (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide.
What is the SMILES notation for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The canonical SMILES for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide is C/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C(\OC)N(C)C)s1)C(C)=C(C)CC)C(=O)NCCN1CCCC12CCC2.
What is the InChIKey of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The InChIKey is LTCKDPJLEHYXGO-JHXQPURHSA-N. The full InChI is InChI=1S/C36H54N6O3S/c1-9-12-15-28(35(45-8)41(6)7)31-24-39-34(46-31)29(23-37)33(44)40-30(26(5)25(4)10-2)22-27(11-3)32(43)38-19-21-42-20-14-18-36(42)16-13-17-36/h11-12,15,22-24H,9-10,13-14,16-21,37H2,1-8H3,(H,38,43)(H,40,44)/b15-12+,26-25?,27-11+,29-23-,30-22+,35-28-.
What are the key properties of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide has a molecular weight of 650.93 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide is sourced from PubChem (CID 170636044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).