N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C16H25N5O2S+2 — CID 9465876

IUPACN,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1csc2nc(C[NH+]3CC[NH+](CC(=O)N(C)C)CC3)cc(=O)n12
InChIInChI=1S/C16H23N5O2S/c1-12-11-24-16-17-13(8-14(22)21(12)16)9-19-4-6-20(7-5-19)10-15(23)18(2)3/h8,11H,4-7,9-10H2,1-3H3/p+2
InChIKeyWJZCHPNEGRSHAN-UHFFFAOYSA-P
MW351.48 g/mol
LogP-2.56
Rot. Bonds4

About N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9465876) has the molecular formula C16H25N5O2S+2 and a molecular weight of 351.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9465876
Molecular FormulaC16H25N5O2S+2
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1csc2nc(C[NH+]3CC[NH+](CC(=O)N(C)C)CC3)cc(=O)n12
InChIInChI=1S/C16H23N5O2S/c1-12-11-24-16-17-13(8-14(22)21(12)16)9-19-4-6-20(7-5-19)10-15(23)18(2)3/h8,11H,4-7,9-10H2,1-3H3/p+2
InChIKeyWJZCHPNEGRSHAN-UHFFFAOYSA-P
XLogP-2.56
TPSA63.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9465876) is N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1csc2nc(C[NH+]3CC[NH+](CC(=O)N(C)C)CC3)cc(=O)n12.
What is the InChIKey of N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is WJZCHPNEGRSHAN-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H23N5O2S/c1-12-11-24-16-17-13(8-14(22)21(12)16)9-19-4-6-20(7-5-19)10-15(23)18(2)3/h8,11H,4-7,9-10H2,1-3H3/p+2.
What are the key properties of N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 351.48 g/mol, XLogP of -2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9465876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).