3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide

C21H21N7OS — CID 57463078

IUPAC3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1
InChIInChI=1S/C21H21N7OS/c22-19(29)14-4-1-3-13(11-14)17-18(28-9-10-30-21(28)27-17)16-6-8-24-20(26-16)25-15-5-2-7-23-12-15/h1,3-4,6,8-11,15,23H,2,5,7,12H2,(H2,22,29)(H,24,25,26)/t15-/m1/s1
InChIKeyDOHZIYATBDQRJR-OAHLLOKOSA-N
MW419.51 g/mol
LogP2.78
Rot. Bonds5

About 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide

3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide (PubChem CID 57463078) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide
PubChem CID57463078
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1
InChIInChI=1S/C21H21N7OS/c22-19(29)14-4-1-3-13(11-14)17-18(28-9-10-30-21(28)27-17)16-6-8-24-20(26-16)25-15-5-2-7-23-12-15/h1,3-4,6,8-11,15,23H,2,5,7,12H2,(H2,22,29)(H,24,25,26)/t15-/m1/s1
InChIKeyDOHZIYATBDQRJR-OAHLLOKOSA-N
XLogP2.78
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide?
The IUPAC name of 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide (CID 57463078) is 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide.
What is the SMILES notation for 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide?
The canonical SMILES for 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide is NC(=O)c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.
What is the InChIKey of 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide?
The InChIKey is DOHZIYATBDQRJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N7OS/c22-19(29)14-4-1-3-13(11-14)17-18(28-9-10-30-21(28)27-17)16-6-8-24-20(26-16)25-15-5-2-7-23-12-15/h1,3-4,6,8-11,15,23H,2,5,7,12H2,(H2,22,29)(H,24,25,26)/t15-/m1/s1.
What are the key properties of 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide?
3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide is sourced from PubChem (CID 57463078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).