2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C18H24N8O2S2 — CID 21059965

IUPAC2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(N3CCN(CCN4CCS(=O)(=O)CC4)CC3)ncn2)s1
InChIInChI=1S/C18H24N8O2S2/c19-12-15-13-20-18(29-15)23-16-11-17(22-14-21-16)26-5-3-24(4-6-26)1-2-25-7-9-30(27,28)10-8-25/h11,13-14H,1-10H2,(H,20,21,22,23)
InChIKeyGVBLFAPBORGYOP-UHFFFAOYSA-N
MW448.58 g/mol
LogP0.40
Rot. Bonds6

About 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 21059965) has the molecular formula C18H24N8O2S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID21059965
Molecular FormulaC18H24N8O2S2
Molecular Weight448.58 g/mol
Exact Mass448.15
IUPAC Name2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(N3CCN(CCN4CCS(=O)(=O)CC4)CC3)ncn2)s1
InChIInChI=1S/C18H24N8O2S2/c19-12-15-13-20-18(29-15)23-16-11-17(22-14-21-16)26-5-3-24(4-6-26)1-2-25-7-9-30(27,28)10-8-25/h11,13-14H,1-10H2,(H,20,21,22,23)
InChIKeyGVBLFAPBORGYOP-UHFFFAOYSA-N
XLogP0.40
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 21059965) is 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(Nc2cc(N3CCN(CCN4CCS(=O)(=O)CC4)CC3)ncn2)s1.
What is the InChIKey of 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is GVBLFAPBORGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O2S2/c19-12-15-13-20-18(29-15)23-16-11-17(22-14-21-16)26-5-3-24(4-6-26)1-2-25-7-9-30(27,28)10-8-25/h11,13-14H,1-10H2,(H,20,21,22,23).
What are the key properties of 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 448.58 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 21059965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).