(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide

C21H25ClN4O5S — CID 130413929

IUPAC(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide
SMILESC=C(Cl)S/C(=C\C)C(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCNCC4O)cc3OC[C@@H]12
InChIInChI=1S/C21H25ClN4O5S/c1-3-18(32-12(2)22)20(28)24-9-17-15-11-30-16-8-13(25-7-6-23-10-19(25)27)4-5-14(16)26(15)21(29)31-17/h3-5,8,15,17,19,23,27H,2,6-7,9-11H2,1H3,(H,24,28)/b18-3-/t15-,17-,19?/m0/s1
InChIKeyVIHPNJZVKBVPSA-WHWCFIKUSA-N
MW480.97 g/mol
LogP1.96
Rot. Bonds6

About (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide

(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide (PubChem CID 130413929) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide
PubChem CID130413929
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide
SMILESC=C(Cl)S/C(=C\C)C(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCNCC4O)cc3OC[C@@H]12
InChIInChI=1S/C21H25ClN4O5S/c1-3-18(32-12(2)22)20(28)24-9-17-15-11-30-16-8-13(25-7-6-23-10-19(25)27)4-5-14(16)26(15)21(29)31-17/h3-5,8,15,17,19,23,27H,2,6-7,9-11H2,1H3,(H,24,28)/b18-3-/t15-,17-,19?/m0/s1
InChIKeyVIHPNJZVKBVPSA-WHWCFIKUSA-N
XLogP1.96
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide?
The IUPAC name of (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide (CID 130413929) is (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide.
What is the SMILES notation for (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide?
The canonical SMILES for (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide is C=C(Cl)S/C(=C\C)C(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCNCC4O)cc3OC[C@@H]12.
What is the InChIKey of (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide?
The InChIKey is VIHPNJZVKBVPSA-WHWCFIKUSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-3-18(32-12(2)22)20(28)24-9-17-15-11-30-16-8-13(25-7-6-23-10-19(25)27)4-5-14(16)26(15)21(29)31-17/h3-5,8,15,17,19,23,27H,2,6-7,9-11H2,1H3,(H,24,28)/b18-3-/t15-,17-,19?/m0/s1.
What are the key properties of (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide?
(Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide has a molecular weight of 480.97 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[(3S,3aS)-7-(2-hydroxypiperazin-1-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(1-chloroethenylsulfanyl)but-2-enamide is sourced from PubChem (CID 130413929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).