1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C21H20N2O2S — CID 126487001

IUPAC1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESC#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3ccccc3OC)cs2)CC1
InChIInChI=1S/C21H20N2O2S/c1-4-6-9-15(5-2)21(12-13-21)19(24)23-20-22-17(14-26-20)16-10-7-8-11-18(16)25-3/h1,5-11,14H,12-13H2,2-3H3,(H,22,23,24)/b9-6-,15-5+
InChIKeyHPASKQCSJNTEJH-VJDHVSDNSA-N
MW364.47 g/mol
LogP4.67
Rot. Bonds6

About 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 126487001) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID126487001
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESC#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3ccccc3OC)cs2)CC1
InChIInChI=1S/C21H20N2O2S/c1-4-6-9-15(5-2)21(12-13-21)19(24)23-20-22-17(14-26-20)16-10-7-8-11-18(16)25-3/h1,5-11,14H,12-13H2,2-3H3,(H,22,23,24)/b9-6-,15-5+
InChIKeyHPASKQCSJNTEJH-VJDHVSDNSA-N
XLogP4.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 126486973
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
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trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95859109
2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide;hydrochloride
CID 119713306
2,2,2-trifluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19226274
4-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 82033947
3-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 119713315
2-(2,6-dichlorophenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 171145197
2-(2-tert-butylphenoxy)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19217769
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CID 4806347

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 126487001) is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is C#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3ccccc3OC)cs2)CC1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is HPASKQCSJNTEJH-VJDHVSDNSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-4-6-9-15(5-2)21(12-13-21)19(24)23-20-22-17(14-26-20)16-10-7-8-11-18(16)25-3/h1,5-11,14H,12-13H2,2-3H3,(H,22,23,24)/b9-6-,15-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126487001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).