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

C19H24N4O3S — CID 166416721

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
SMILESC#CCCC1(CCNC(=O)CCc2ccc(N3CCCS3(=O)=O)cc2)N=N1
InChIInChI=1S/C19H24N4O3S/c1-2-3-11-19(21-22-19)12-13-20-18(24)10-7-16-5-8-17(9-6-16)23-14-4-15-27(23,25)26/h1,5-6,8-9H,3-4,7,10-15H2,(H,20,24)
InChIKeyVLLWLHRECLRCDI-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.24
Rot. Bonds9

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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide (PubChem CID 166416721) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
PubChem CID166416721
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
SMILESC#CCCC1(CCNC(=O)CCc2ccc(N3CCCS3(=O)=O)cc2)N=N1
InChIInChI=1S/C19H24N4O3S/c1-2-3-11-19(21-22-19)12-13-20-18(24)10-7-16-5-8-17(9-6-16)23-14-4-15-27(23,25)26/h1,5-6,8-9H,3-4,7,10-15H2,(H,20,24)
InChIKeyVLLWLHRECLRCDI-UHFFFAOYSA-N
XLogP2.24
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.24
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]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 166416532
3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
CID 98039511
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 51318715
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenylpropanamide
CID 7627477
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 166416504
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
CID 166430512
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
CID 146152928
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridin-3-ylpropanamide
CID 30697500
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 166380566
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
CID 82513963

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide (CID 166416721) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide is C#CCCC1(CCNC(=O)CCc2ccc(N3CCCS3(=O)=O)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide?
The InChIKey is VLLWLHRECLRCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-3-11-19(21-22-19)12-13-20-18(24)10-7-16-5-8-17(9-6-16)23-14-4-15-27(23,25)26/h1,5-6,8-9H,3-4,7,10-15H2,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide has a molecular weight of 388.49 g/mol, XLogP of 2.24, 9 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]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide is sourced from PubChem (CID 166416721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).