1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one

C14H17ClN4OS — CID 65475350

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one
SMILESCC(C)NC1CCCN(c2c(Cl)ccc3nsnc23)C1=O
InChIInChI=1S/C14H17ClN4OS/c1-8(2)16-11-4-3-7-19(14(11)20)13-9(15)5-6-10-12(13)18-21-17-10/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyNZWZRLXOBMIVLG-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.84
Rot. Bonds3

About 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one (PubChem CID 65475350) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one
PubChem CID65475350
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one
SMILESCC(C)NC1CCCN(c2c(Cl)ccc3nsnc23)C1=O
InChIInChI=1S/C14H17ClN4OS/c1-8(2)16-11-4-3-7-19(14(11)20)13-9(15)5-6-10-12(13)18-21-17-10/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyNZWZRLXOBMIVLG-UHFFFAOYSA-N
XLogP2.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one (CID 65475350) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one is CC(C)NC1CCCN(c2c(Cl)ccc3nsnc23)C1=O.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one?
The InChIKey is NZWZRLXOBMIVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-8(2)16-11-4-3-7-19(14(11)20)13-9(15)5-6-10-12(13)18-21-17-10/h5-6,8,11,16H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one has a molecular weight of 324.84 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)piperidin-2-one is sourced from PubChem (CID 65475350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).