2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C18H22N8O3S2 — CID 21059959

IUPAC2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESN#Cc1cnc(Nc2cc(N3CCN(CC(=O)NC4CCS(=O)(=O)C4)CC3)ncn2)s1
InChIInChI=1S/C18H22N8O3S2/c19-8-14-9-20-18(30-14)24-15-7-16(22-12-21-15)26-4-2-25(3-5-26)10-17(27)23-13-1-6-31(28,29)11-13/h7,9,12-13H,1-6,10-11H2,(H,23,27)(H,20,21,22,24)
InChIKeyCYFWRGDVTAQFIH-UHFFFAOYSA-N
MW462.56 g/mol
LogP-0.03
Rot. Bonds6

About 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 21059959) has the molecular formula C18H22N8O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID21059959
Molecular FormulaC18H22N8O3S2
Molecular Weight462.56 g/mol
Exact Mass462.13
IUPAC Name2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESN#Cc1cnc(Nc2cc(N3CCN(CC(=O)NC4CCS(=O)(=O)C4)CC3)ncn2)s1
InChIInChI=1S/C18H22N8O3S2/c19-8-14-9-20-18(30-14)24-15-7-16(22-12-21-15)26-4-2-25(3-5-26)10-17(27)23-13-1-6-31(28,29)11-13/h7,9,12-13H,1-6,10-11H2,(H,23,27)(H,20,21,22,24)
InChIKeyCYFWRGDVTAQFIH-UHFFFAOYSA-N
XLogP-0.03
TPSA144.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 21059959) is 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is N#Cc1cnc(Nc2cc(N3CCN(CC(=O)NC4CCS(=O)(=O)C4)CC3)ncn2)s1.
What is the InChIKey of 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CYFWRGDVTAQFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3S2/c19-8-14-9-20-18(30-14)24-15-7-16(22-12-21-15)26-4-2-25(3-5-26)10-17(27)23-13-1-6-31(28,29)11-13/h7,9,12-13H,1-6,10-11H2,(H,23,27)(H,20,21,22,24).
What are the key properties of 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 462.56 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 21059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).