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

C14H15N5O4S — CID 72719968

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C14H15N5O4S/c20-9(3-6-19-7-4-10(21)18-14(19)23)17-13-16-8-2-1-5-15-12(22)11(8)24-13/h4,7H,1-3,5-6H2,(H,15,22)(H,16,17,20)(H,18,21,23)
InChIKeyODGJOHAPDHTKSB-UHFFFAOYSA-N
MW349.37 g/mol
LogP-0.30
Rot. Bonds4

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

3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide (PubChem CID 72719968) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
PubChem CID72719968
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C14H15N5O4S/c20-9(3-6-19-7-4-10(21)18-14(19)23)17-13-16-8-2-1-5-15-12(22)11(8)24-13/h4,7H,1-3,5-6H2,(H,15,22)(H,16,17,20)(H,18,21,23)
InChIKeyODGJOHAPDHTKSB-UHFFFAOYSA-N
XLogP-0.30
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide (CID 72719968) is 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide is O=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The InChIKey is ODGJOHAPDHTKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c20-9(3-6-19-7-4-10(21)18-14(19)23)17-13-16-8-2-1-5-15-12(22)11(8)24-13/h4,7H,1-3,5-6H2,(H,15,22)(H,16,17,20)(H,18,21,23).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide has a molecular weight of 349.37 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide is sourced from PubChem (CID 72719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).