(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one

C24H22N4O2S — CID 59327037

IUPAC(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
SMILESCN1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C24H22N4O2S/c1-28-14-12-16(15-22(28)29)19-5-4-13-25-23(19)30-18-10-8-17(9-11-18)26-24-27-20-6-2-3-7-21(20)31-24/h2-11,13,16H,12,14-15H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyGXFMEIGHQBSCLP-MRXNPFEDSA-N
MW430.53 g/mol
LogP5.56
Rot. Bonds5

About (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one

(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one (PubChem CID 59327037) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
PubChem CID59327037
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
SMILESCN1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C24H22N4O2S/c1-28-14-12-16(15-22(28)29)19-5-4-13-25-23(19)30-18-10-8-17(9-11-18)26-24-27-20-6-2-3-7-21(20)31-24/h2-11,13,16H,12,14-15H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyGXFMEIGHQBSCLP-MRXNPFEDSA-N
XLogP5.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The IUPAC name of (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one (CID 59327037) is (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The canonical SMILES for (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one is CN1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O.
What is the InChIKey of (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The InChIKey is GXFMEIGHQBSCLP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-28-14-12-16(15-22(28)29)19-5-4-13-25-23(19)30-18-10-8-17(9-11-18)26-24-27-20-6-2-3-7-21(20)31-24/h2-11,13,16H,12,14-15H2,1H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 59327037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).