(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H26ClN5O2S2 — CID 173466993

IUPAC(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H26ClN5O2S2/c24-15-1-2-19-18(13-15)26-22(32-19)14-3-8-29(9-4-14)23-27-17-7-12-33(30)20(17)21(28-23)25-16-5-10-31-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,27,28)/t33-/m1/s1
InChIKeyYCWFNFKAICTXKA-MGBGTMOVSA-N
MW504.08 g/mol
LogP4.38
Rot. Bonds4

About (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 173466993) has the molecular formula C23H26ClN5O2S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID173466993
Molecular FormulaC23H26ClN5O2S2
Molecular Weight504.08 g/mol
Exact Mass503.12
IUPAC Name(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H26ClN5O2S2/c24-15-1-2-19-18(13-15)26-22(32-19)14-3-8-29(9-4-14)23-27-17-7-12-33(30)20(17)21(28-23)25-16-5-10-31-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,27,28)/t33-/m1/s1
InChIKeyYCWFNFKAICTXKA-MGBGTMOVSA-N
XLogP4.38
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117888
2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795753
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263838
2-[6-(4-chlorophenyl)-6-methyl-1,3-oxazinan-3-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70265756
morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone
CID 25266049
2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 161280208
2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
CID 42606536
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 42606657
[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
CID 58117754
4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile
CID 90221634
1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
CID 58154230
2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 90360908

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 173466993) is (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=[S@@]1CCc2nc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is YCWFNFKAICTXKA-MGBGTMOVSA-N. The full InChI is InChI=1S/C23H26ClN5O2S2/c24-15-1-2-19-18(13-15)26-22(32-19)14-3-8-29(9-4-14)23-27-17-7-12-33(30)20(17)21(28-23)25-16-5-10-31-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,27,28)/t33-/m1/s1.
What are the key properties of (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 504.08 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 173466993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).