6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one

C15H21N3OS — CID 79541702

IUPAC6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one
SMILESCC(CC1CCCN1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H21N3OS/c1-10(7-11-3-2-6-16-11)17-12-4-5-14-13(8-12)18-15(19)9-20-14/h4-5,8,10-11,16-17H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyRFQAGTNMRDZLNR-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.67
Rot. Bonds4

About 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one

6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 79541702) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one
PubChem CID79541702
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one
SMILESCC(CC1CCCN1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H21N3OS/c1-10(7-11-3-2-6-16-11)17-12-4-5-14-13(8-12)18-15(19)9-20-14/h4-5,8,10-11,16-17H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyRFQAGTNMRDZLNR-UHFFFAOYSA-N
XLogP2.67
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one (CID 79541702) is 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one is CC(CC1CCCN1)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is RFQAGTNMRDZLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10(7-11-3-2-6-16-11)17-12-4-5-14-13(8-12)18-15(19)9-20-14/h4-5,8,10-11,16-17H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 291.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-pyrrolidin-2-ylpropan-2-ylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 79541702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).