N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene

C24H31ClN2O2S — CID 143087464

IUPACN-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene
SMILESC/C=C(\C)Cl.C/C=C/Cc1cnc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)s1
InChIInChI=1S/C20H24N2O2S.C4H7Cl/c1-3-4-7-17-14-21-19(25-17)22-18(23)20(12-5-6-13-20)15-8-10-16(24-2)11-9-15;1-3-4(2)5/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,21,22,23);3H,1-2H3/b2*4-3+
InChIKeyZKTSXXZWCBHBPX-XOMXBQTJSA-N
MW447.04 g/mol
LogP6.87
Rot. Bonds6

About N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene

N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene (PubChem CID 143087464) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene.

Molecular Properties

Compound NameN-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene
PubChem CID143087464
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC NameN-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene
SMILESC/C=C(\C)Cl.C/C=C/Cc1cnc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)s1
InChIInChI=1S/C20H24N2O2S.C4H7Cl/c1-3-4-7-17-14-21-19(25-17)22-18(23)20(12-5-6-13-20)15-8-10-16(24-2)11-9-15;1-3-4(2)5/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,21,22,23);3H,1-2H3/b2*4-3+
InChIKeyZKTSXXZWCBHBPX-XOMXBQTJSA-N
XLogP6.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 11683549
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 11604668
N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 94829289
N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 11581668
N-ethyl-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 110487274
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668241
2-[4-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenoxy]acetic acid
CID 100668327
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100770358
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 58554483
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554431
1-(4-methoxyphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopentane-1-carboxamide
CID 51099905

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene?
The IUPAC name of N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene (CID 143087464) is N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene.
What is the SMILES notation for N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene?
The canonical SMILES for N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene is C/C=C(\C)Cl.C/C=C/Cc1cnc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)s1.
What is the InChIKey of N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene?
The InChIKey is ZKTSXXZWCBHBPX-XOMXBQTJSA-N. The full InChI is InChI=1S/C20H24N2O2S.C4H7Cl/c1-3-4-7-17-14-21-19(25-17)22-18(23)20(12-5-6-13-20)15-8-10-16(24-2)11-9-15;1-3-4(2)5/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,21,22,23);3H,1-2H3/b2*4-3+.
What are the key properties of N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene?
N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene has a molecular weight of 447.04 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-but-2-enyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;(E)-2-chlorobut-2-ene is sourced from PubChem (CID 143087464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).