5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C18H25N5O2S — CID 95064305

IUPAC5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESC[C@H]1CCCN(c2nn3c(C(=O)N4CCCCCC4)cc(=O)nc3s2)C1
InChIInChI=1S/C18H25N5O2S/c1-13-7-6-10-22(12-13)18-20-23-14(11-15(24)19-17(23)26-18)16(25)21-8-4-2-3-5-9-21/h11,13H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyZSLLDPUTVSNOIR-ZDUSSCGKSA-N
MW375.50 g/mol
LogP2.40
Rot. Bonds2

About 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 95064305) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID95064305
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESC[C@H]1CCCN(c2nn3c(C(=O)N4CCCCCC4)cc(=O)nc3s2)C1
InChIInChI=1S/C18H25N5O2S/c1-13-7-6-10-22(12-13)18-20-23-14(11-15(24)19-17(23)26-18)16(25)21-8-4-2-3-5-9-21/h11,13H,2-10,12H2,1H3/t13-/m0/s1
InChIKeyZSLLDPUTVSNOIR-ZDUSSCGKSA-N
XLogP2.40
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064298
2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53023949
N-butyl-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053960
2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064336
5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 53053998
2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064349
N-(furan-2-ylmethyl)-2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064303
N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053930
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064406
2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064376
N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053968
2-(4-methylpiperidin-1-yl)-7-oxo-N-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053786

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 95064305) is 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is C[C@H]1CCCN(c2nn3c(C(=O)N4CCCCCC4)cc(=O)nc3s2)C1.
What is the InChIKey of 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZSLLDPUTVSNOIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-13-7-6-10-22(12-13)18-20-23-14(11-15(24)19-17(23)26-18)16(25)21-8-4-2-3-5-9-21/h11,13H,2-10,12H2,1H3/t13-/m0/s1.
What are the key properties of 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 375.50 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-2-[(3S)-3-methylpiperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 95064305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).