5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H21ClN4O4S2 — CID 68531275

IUPAC5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCC1=C(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)C2=CNSN2C=C1
InChIInChI=1S/C20H21ClN4O4S2/c1-13-5-10-24-18(11-22-30-24)19(13)31(27,28)23-8-6-14(7-9-23)25-17-4-2-3-16(21)15(17)12-29-20(25)26/h2-5,10-11,14,22H,6-9,12H2,1H3
InChIKeyVXLSUDFYUSUQHL-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.70
Rot. Bonds3

About 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68531275) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68531275
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCC1=C(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)C2=CNSN2C=C1
InChIInChI=1S/C20H21ClN4O4S2/c1-13-5-10-24-18(11-22-30-24)19(13)31(27,28)23-8-6-14(7-9-23)25-17-4-2-3-16(21)15(17)12-29-20(25)26/h2-5,10-11,14,22H,6-9,12H2,1H3
InChIKeyVXLSUDFYUSUQHL-UHFFFAOYSA-N
XLogP3.70
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68531275) is 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CC1=C(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)C2=CNSN2C=C1.
What is the InChIKey of 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is VXLSUDFYUSUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-13-5-10-24-18(11-22-30-24)19(13)31(27,28)23-8-6-14(7-9-23)25-17-4-2-3-16(21)15(17)12-29-20(25)26/h2-5,10-11,14,22H,6-9,12H2,1H3.
What are the key properties of 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 481.00 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).