6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one

C23H26N6O2S — CID 57398342

IUPAC6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
SMILESCc1nc2ncc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C23H26N6O2S/c1-14(2)28-8-4-5-16(11-28)12-29-15(3)26-22-21(23(29)30)27-20(10-24-22)31-17-6-7-18-19(9-17)32-13-25-18/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3/t16-/m0/s1
InChIKeySIBRSQVGPNPCJT-INIZCTEOSA-N
MW450.57 g/mol
LogP4.02
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one

6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one (PubChem CID 57398342) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
PubChem CID57398342
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
SMILESCc1nc2ncc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C23H26N6O2S/c1-14(2)28-8-4-5-16(11-28)12-29-15(3)26-22-21(23(29)30)27-20(10-24-22)31-17-6-7-18-19(9-17)32-13-25-18/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3/t16-/m0/s1
InChIKeySIBRSQVGPNPCJT-INIZCTEOSA-N
XLogP4.02
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one with MolForge

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Related Compounds

6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 57393073
6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 57398340
N-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
CID 46209045
2-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
CID 46209046
1-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
CID 59351288
N-[4-[3-[4-(methoxymethyl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 59351376
(1s)-1-(1-{3-[4-(1,3-Benzothiazol-2-Ylamino)phenoxy]pyrazin-2-Yl}piperidin-4-Yl)ethanol
CID 70679303
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-pyrazinecarboxamide
CID 655450
N-(6-methoxy-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 862121
[1-(6-Ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309731
1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 71452431
1-[4-[2-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
CID 59326780

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one (CID 57398342) is 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one is Cc1nc2ncc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The InChIKey is SIBRSQVGPNPCJT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14(2)28-8-4-5-16(11-28)12-29-15(3)26-22-21(23(29)30)27-20(10-24-22)31-17-6-7-18-19(9-17)32-13-25-18/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one has a molecular weight of 450.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one is sourced from PubChem (CID 57398342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).