2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide

C17H24N6O4S — CID 155497317

IUPAC2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide
SMILESCCc1nn2c(=O)cc(CN3CC[C@H](O)[C@H](NC(=O)CNC(C)=O)C3)nc2s1
InChIInChI=1S/C17H24N6O4S/c1-3-15-21-23-16(27)6-11(19-17(23)28-15)8-22-5-4-13(25)12(9-22)20-14(26)7-18-10(2)24/h6,12-13,25H,3-5,7-9H2,1-2H3,(H,18,24)(H,20,26)/t12-,13+/m1/s1
InChIKeyORMCRKSBKGSORB-OLZOCXBDSA-N
MW408.48 g/mol
LogP-1.10
Rot. Bonds6

About 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide

2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide (PubChem CID 155497317) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide
PubChem CID155497317
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide
SMILESCCc1nn2c(=O)cc(CN3CC[C@H](O)[C@H](NC(=O)CNC(C)=O)C3)nc2s1
InChIInChI=1S/C17H24N6O4S/c1-3-15-21-23-16(27)6-11(19-17(23)28-15)8-22-5-4-13(25)12(9-22)20-14(26)7-18-10(2)24/h6,12-13,25H,3-5,7-9H2,1-2H3,(H,18,24)(H,20,26)/t12-,13+/m1/s1
InChIKeyORMCRKSBKGSORB-OLZOCXBDSA-N
XLogP-1.10
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide?
The IUPAC name of 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide (CID 155497317) is 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide is CCc1nn2c(=O)cc(CN3CC[C@H](O)[C@H](NC(=O)CNC(C)=O)C3)nc2s1.
What is the InChIKey of 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide?
The InChIKey is ORMCRKSBKGSORB-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-3-15-21-23-16(27)6-11(19-17(23)28-15)8-22-5-4-13(25)12(9-22)20-14(26)7-18-10(2)24/h6,12-13,25H,3-5,7-9H2,1-2H3,(H,18,24)(H,20,26)/t12-,13+/m1/s1.
What are the key properties of 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide?
2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide has a molecular weight of 408.48 g/mol, XLogP of -1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide is sourced from PubChem (CID 155497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).