methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium

C16H18N5O3S2+ — CID 89224089

IUPACmethyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium
SMILESCC1N=CSC1CCOc1cc(C(=O)Nc2nncs2)cc([N+](C)=O)c1
InChIInChI=1S/C16H17N5O3S2/c1-10-14(25-8-17-10)3-4-24-13-6-11(5-12(7-13)21(2)23)15(22)19-16-20-18-9-26-16/h5-10,14H,3-4H2,1-2H3/p+1
InChIKeyUAUWJVRMCSFFRD-UHFFFAOYSA-O
MW392.49 g/mol
LogP3.13
Rot. Bonds7

About methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium

methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium (PubChem CID 89224089) has the molecular formula C16H18N5O3S2+ and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium.

Molecular Properties

Compound Namemethyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium
PubChem CID89224089
Molecular FormulaC16H18N5O3S2+
Molecular Weight392.49 g/mol
Exact Mass392.08
IUPAC Namemethyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium
SMILESCC1N=CSC1CCOc1cc(C(=O)Nc2nncs2)cc([N+](C)=O)c1
InChIInChI=1S/C16H17N5O3S2/c1-10-14(25-8-17-10)3-4-24-13-6-11(5-12(7-13)21(2)23)15(22)19-16-20-18-9-26-16/h5-10,14H,3-4H2,1-2H3/p+1
InChIKeyUAUWJVRMCSFFRD-UHFFFAOYSA-O
XLogP3.13
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 89224170
3-amino-5-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 78985107
3-chloro-4,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 46525451
[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid
CID 126755018
3-phenoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 6470444
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 47016422
N-(1,3,4-thiadiazol-2-yl)-1H-pyrrole-3-carboxamide
CID 130649691
4-(ethylamino)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 62186065
1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide
CID 29369768
2-chloro-5-nitro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 113264937
6-[2-(3,4-difluorophenoxy)ethylamino]-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 133329643

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium?
The IUPAC name of methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium (CID 89224089) is methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium.
What is the SMILES notation for methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium?
The canonical SMILES for methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium is CC1N=CSC1CCOc1cc(C(=O)Nc2nncs2)cc([N+](C)=O)c1.
What is the InChIKey of methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium?
The InChIKey is UAUWJVRMCSFFRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O3S2/c1-10-14(25-8-17-10)3-4-24-13-6-11(5-12(7-13)21(2)23)15(22)19-16-20-18-9-26-16/h5-10,14H,3-4H2,1-2H3/p+1.
What are the key properties of methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium?
methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium has a molecular weight of 392.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-oxoazanium is sourced from PubChem (CID 89224089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).