N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide

C18H15Cl2N4O2S+ — CID 156726873

IUPACN-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide
SMILESO=C(Nc1sn(Cc2ccc(Cl)cc2)c(=O)[n+]1C1CN1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N4O2S/c19-13-5-1-11(2-6-13)10-23-18(26)24(15-9-21-15)17(27-23)22-16(25)12-3-7-14(20)8-4-12/h1-8,15,21H,9-10H2/p+1
InChIKeyBAJNLAOQNKTXPW-UHFFFAOYSA-O
MW422.32 g/mol
LogP2.91
Rot. Bonds5

About N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide

N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide (PubChem CID 156726873) has the molecular formula C18H15Cl2N4O2S+ and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide
PubChem CID156726873
Molecular FormulaC18H15Cl2N4O2S+
Molecular Weight422.32 g/mol
Exact Mass421.03
IUPAC NameN-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide
SMILESO=C(Nc1sn(Cc2ccc(Cl)cc2)c(=O)[n+]1C1CN1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N4O2S/c19-13-5-1-11(2-6-13)10-23-18(26)24(15-9-21-15)17(27-23)22-16(25)12-3-7-14(20)8-4-12/h1-8,15,21H,9-10H2/p+1
InChIKeyBAJNLAOQNKTXPW-UHFFFAOYSA-O
XLogP2.91
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]benzamide
CID 10044145
2-chloro-N-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
CID 175746600
N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 3731074
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
4-chloro-N-[4-[[(3R)-pyrrolidin-3-yl]methyl]phenyl]benzamide
CID 124566275
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
CID 10319246
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
CID 10071792
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938

Frequently Asked Questions

What is the IUPAC name of N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide (CID 156726873) is N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide is O=C(Nc1sn(Cc2ccc(Cl)cc2)c(=O)[n+]1C1CN1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide?
The InChIKey is BAJNLAOQNKTXPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14Cl2N4O2S/c19-13-5-1-11(2-6-13)10-23-18(26)24(15-9-21-15)17(27-23)22-16(25)12-3-7-14(20)8-4-12/h1-8,15,21H,9-10H2/p+1.
What are the key properties of N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide?
N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide has a molecular weight of 422.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aziridin-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-4-ium-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 156726873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).