N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C17H19ClN4O3S — CID 166416532

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)N=N1
InChIInChI=1S/C17H19ClN4O3S/c1-2-3-7-17(20-21-17)8-9-19-16(23)14-6-5-13(12-15(14)18)22-10-4-11-26(22,24)25/h1,5-6,12H,3-4,7-11H2,(H,19,23)
InChIKeyNFFXGXBKKDKRHS-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.58
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 166416532) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID166416532
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)N=N1
InChIInChI=1S/C17H19ClN4O3S/c1-2-3-7-17(20-21-17)8-9-19-16(23)14-6-5-13(12-15(14)18)22-10-4-11-26(22,24)25/h1,5-6,12H,3-4,7-11H2,(H,19,23)
InChIKeyNFFXGXBKKDKRHS-UHFFFAOYSA-N
XLogP2.58
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 166416721
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416600
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295545
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-prop-2-enylbenzamide
CID 7685760
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
CID 110205066
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
2-chloro-N-(2-cyanopropan-2-yl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110615002
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017
2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
CID 84818732
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 71706179

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 166416532) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is C#CCCC1(CCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is NFFXGXBKKDKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-2-3-7-17(20-21-17)8-9-19-16(23)14-6-5-13(12-15(14)18)22-10-4-11-26(22,24)25/h1,5-6,12H,3-4,7-11H2,(H,19,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 394.88 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 166416532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).