N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

C20H25ClN4OS — CID 117074970

IUPACN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESC=CCN1CCN(c2c(Cl)cccc2NC(=O)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C20H25ClN4OS/c1-4-8-24-9-11-25(12-10-24)18-15(21)6-5-7-16(18)22-19(26)17-13-27-20(23-17)14(2)3/h4-7,13-14H,1,8-12H2,2-3H3,(H,22,26)
InChIKeyRDZBHSBNKWXIEG-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.48
Rot. Bonds6

About N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 117074970) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID117074970
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC NameN-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESC=CCN1CCN(c2c(Cl)cccc2NC(=O)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C20H25ClN4OS/c1-4-8-24-9-11-25(12-10-24)18-15(21)6-5-7-16(18)22-19(26)17-13-27-20(23-17)14(2)3/h4-7,13-14H,1,8-12H2,2-3H3,(H,22,26)
InChIKeyRDZBHSBNKWXIEG-UHFFFAOYSA-N
XLogP4.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 117074939
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CID 5030809
5-chloro-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 4653783
N-(2-chlorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 78795478
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]butanamide
CID 952456
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4254373
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
N-(3-chloro-2-morpholin-4-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 131960632
N-(3-chloro-2-pyrrolidin-1-ylphenyl)propanamide
CID 4308425
N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3559553
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 66389507
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 117074970) is N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2csc(C(C)C)n2)CC1.
What is the InChIKey of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RDZBHSBNKWXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-4-8-24-9-11-25(12-10-24)18-15(21)6-5-7-16(18)22-19(26)17-13-27-20(23-17)14(2)3/h4-7,13-14H,1,8-12H2,2-3H3,(H,22,26).
What are the key properties of N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 404.97 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-prop-2-enylpiperazin-1-yl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117074970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).