2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

C15H17N5O3S — CID 72720002

IUPAC2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESCc1ncn(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c(=O)c1C
InChIInChI=1S/C15H17N5O3S/c1-8-9(2)17-7-20(14(8)23)6-11(21)19-15-18-10-4-3-5-16-13(22)12(10)24-15/h7H,3-6H2,1-2H3,(H,16,22)(H,18,19,21)
InChIKeyFFONJBVSTJNVFW-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.63
Rot. Bonds3

About 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (PubChem CID 72720002) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
PubChem CID72720002
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESCc1ncn(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c(=O)c1C
InChIInChI=1S/C15H17N5O3S/c1-8-9(2)17-7-20(14(8)23)6-11(21)19-15-18-10-4-3-5-16-13(22)12(10)24-15/h7H,3-6H2,1-2H3,(H,16,22)(H,18,19,21)
InChIKeyFFONJBVSTJNVFW-UHFFFAOYSA-N
XLogP0.63
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The IUPAC name of 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (CID 72720002) is 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.
What is the SMILES notation for 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The canonical SMILES for 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is Cc1ncn(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c(=O)c1C.
What is the InChIKey of 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The InChIKey is FFONJBVSTJNVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-8-9(2)17-7-20(14(8)23)6-11(21)19-15-18-10-4-3-5-16-13(22)12(10)24-15/h7H,3-6H2,1-2H3,(H,16,22)(H,18,19,21).
What are the key properties of 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is sourced from PubChem (CID 72720002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).