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

C21H20N2O2S — CID 126486973

IUPAC1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESC#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C21H20N2O2S/c1-4-6-9-16(5-2)21(11-12-21)19(24)23-20-22-18(14-26-20)15-8-7-10-17(13-15)25-3/h1,5-10,13-14H,11-12H2,2-3H3,(H,22,23,24)/b9-6-,16-5+
InChIKeyGFXKTRALFSXZOK-NVPJBRJLSA-N
MW364.47 g/mol
LogP4.67
Rot. Bonds6

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

1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 126486973) 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-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID126486973
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESC#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C21H20N2O2S/c1-4-6-9-16(5-2)21(11-12-21)19(24)23-20-22-18(14-26-20)15-8-7-10-17(13-15)25-3/h1,5-10,13-14H,11-12H2,2-3H3,(H,22,23,24)/b9-6-,16-5+
InChIKeyGFXKTRALFSXZOK-NVPJBRJLSA-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-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 126487001
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 19196276
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
2-(4-ethylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196482
2-(aminomethyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 110452105
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769688
4-(3-methoxyphenyl)-N-(2,3,4,5-tetrahydropyridin-6-yl)-1,3-thiazol-2-amine
CID 123700525
1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylmethyl)urea
CID 121081387
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
4-(4-chlorophenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197145
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2240913

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 126486973) is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-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-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is C#C/C=C\C(=C/C)C1(C(=O)Nc2nc(-c3cccc(OC)c3)cs2)CC1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is GFXKTRALFSXZOK-NVPJBRJLSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-4-6-9-16(5-2)21(11-12-21)19(24)23-20-22-18(14-26-20)15-8-7-10-17(13-15)25-3/h1,5-10,13-14H,11-12H2,2-3H3,(H,22,23,24)/b9-6-,16-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-[4-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126486973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).