[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol

C14H18ClN5O3S2 — CID 167193691

IUPAC[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc(CO)s3)n2)CC1
InChIInChI=1S/C14H18ClN5O3S2/c1-25(22,23)20-4-2-9(3-5-20)18-14-17-6-10(15)13(19-14)11-7-16-12(8-21)24-11/h6-7,9,21H,2-5,8H2,1H3,(H,17,18,19)
InChIKeyOIGHULYDZANWAY-UHFFFAOYSA-N
MW403.92 g/mol
LogP1.58
Rot. Bonds5

About [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol

[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol (PubChem CID 167193691) has the molecular formula C14H18ClN5O3S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
PubChem CID167193691
Molecular FormulaC14H18ClN5O3S2
Molecular Weight403.92 g/mol
Exact Mass403.05
IUPAC Name[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc(CO)s3)n2)CC1
InChIInChI=1S/C14H18ClN5O3S2/c1-25(22,23)20-4-2-9(3-5-20)18-14-17-6-10(15)13(19-14)11-7-16-12(8-21)24-11/h6-7,9,21H,2-5,8H2,1H3,(H,17,18,19)
InChIKeyOIGHULYDZANWAY-UHFFFAOYSA-N
XLogP1.58
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol?
The IUPAC name of [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol (CID 167193691) is [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol is CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc(CO)s3)n2)CC1.
What is the InChIKey of [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol?
The InChIKey is OIGHULYDZANWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3S2/c1-25(22,23)20-4-2-9(3-5-20)18-14-17-6-10(15)13(19-14)11-7-16-12(8-21)24-11/h6-7,9,21H,2-5,8H2,1H3,(H,17,18,19).
What are the key properties of [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol?
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol has a molecular weight of 403.92 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 167193691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).