[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone

C26H34N5O2S+ — CID 20737719

IUPAC[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CC[N+](C)(CCCO)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H33N5O2S/c1-3-19-6-4-7-20(18-19)23(33)24-25(27)29-26(34-24)28-21-8-10-22(11-9-21)30-12-15-31(2,16-13-30)14-5-17-32/h4,6-11,18,32H,3,5,12-17H2,1-2H3,(H2-,27,28,29,33)/p+1
InChIKeyDUUYYVPMSCFLBV-UHFFFAOYSA-O
MW480.66 g/mol
LogP3.91
Rot. Bonds9

About [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone

[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (PubChem CID 20737719) has the molecular formula C26H34N5O2S+ and a molecular weight of 480.66 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
PubChem CID20737719
Molecular FormulaC26H34N5O2S+
Molecular Weight480.66 g/mol
Exact Mass480.24
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CC[N+](C)(CCCO)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H33N5O2S/c1-3-19-6-4-7-20(18-19)23(33)24-25(27)29-26(34-24)28-21-8-10-22(11-9-21)30-12-15-31(2,16-13-30)14-5-17-32/h4,6-11,18,32H,3,5,12-17H2,1-2H3,(H2-,27,28,29,33)/p+1
InChIKeyDUUYYVPMSCFLBV-UHFFFAOYSA-O
XLogP3.91
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 18521917
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 18521941
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 142730834
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
2-(3-Benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
CID 155525159
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 168272673
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone
CID 168291321
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 168294889
N-[3-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]prop-2-enamide
CID 145950546
(2,6-Dichlorophenyl)-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]methanone
CID 168273966

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (CID 20737719) is [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2sc(Nc3ccc(N4CC[N+](C)(CCCO)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is DUUYYVPMSCFLBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N5O2S/c1-3-19-6-4-7-20(18-19)23(33)24-25(27)29-26(34-24)28-21-8-10-22(11-9-21)30-12-15-31(2,16-13-30)14-5-17-32/h4,6-11,18,32H,3,5,12-17H2,1-2H3,(H2-,27,28,29,33)/p+1.
What are the key properties of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 480.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 20737719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).