2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C20H23N5O3S — CID 53053896

IUPAC2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCCC4)nn23)c1
InChIInChI=1S/C20H23N5O3S/c1-28-15-8-6-7-14(11-15)13-21-18(27)16-12-17(26)22-19-25(16)23-20(29-19)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,21,27)
InChIKeyYDHQHTKRCCFLRE-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.47
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053896) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID53053896
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCCC4)nn23)c1
InChIInChI=1S/C20H23N5O3S/c1-28-15-8-6-7-14(11-15)13-21-18(27)16-12-17(26)22-19-25(16)23-20(29-19)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,21,27)
InChIKeyYDHQHTKRCCFLRE-UHFFFAOYSA-N
XLogP2.47
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054031
N-[(3-methoxyphenyl)methyl]-5-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942673
N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053764
N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053993
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053735
7-oxo-2-piperidin-1-yl-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053747
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053758
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064406
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054023
N-(3-ethoxypropyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053748
N-[(3-methoxyphenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92724307
(3R)-N-[(3-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728533

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053896) is 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCCC4)nn23)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is YDHQHTKRCCFLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-28-15-8-6-7-14(11-15)13-21-18(27)16-12-17(26)22-19-25(16)23-20(29-19)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,21,27).
What are the key properties of 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).