[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone

C21H24N4O2S2 — CID 121305888

IUPAC[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1cscc1-c1ncccn1
InChIInChI=1S/C21H24N4O2S2/c1-13-5-6-14(17-9-18(29-24-17)21(2,3)27)10-25(13)20(26)16-12-28-11-15(16)19-22-7-4-8-23-19/h4,7-9,11-14,27H,5-6,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyOYWCMARTFTYRDK-ZIAGYGMSSA-N
MW428.58 g/mol
LogP4.30
Rot. Bonds4

About [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone

[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone (PubChem CID 121305888) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone
PubChem CID121305888
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1cscc1-c1ncccn1
InChIInChI=1S/C21H24N4O2S2/c1-13-5-6-14(17-9-18(29-24-17)21(2,3)27)10-25(13)20(26)16-12-28-11-15(16)19-22-7-4-8-23-19/h4,7-9,11-14,27H,5-6,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyOYWCMARTFTYRDK-ZIAGYGMSSA-N
XLogP4.30
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone (CID 121305888) is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone is C[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1cscc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone?
The InChIKey is OYWCMARTFTYRDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13-5-6-14(17-9-18(29-24-17)21(2,3)27)10-25(13)20(26)16-12-28-11-15(16)19-22-7-4-8-23-19/h4,7-9,11-14,27H,5-6,10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone?
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone has a molecular weight of 428.58 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(4-pyrimidin-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 121305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).