7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H24N6O2S — CID 134701643

IUPAC7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(C(=O)N1CCCN(Cc2cc(=O)n3ccsc3n2)CC1)n1cccn1
InChIInChI=1S/C19H24N6O2S/c1-2-16(25-8-3-5-20-25)18(27)23-7-4-6-22(9-10-23)14-15-13-17(26)24-11-12-28-19(24)21-15/h3,5,8,11-13,16H,2,4,6-7,9-10,14H2,1H3
InChIKeyZYZJEGMNTNYMFO-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.64
Rot. Bonds5

About 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 134701643) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID134701643
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(C(=O)N1CCCN(Cc2cc(=O)n3ccsc3n2)CC1)n1cccn1
InChIInChI=1S/C19H24N6O2S/c1-2-16(25-8-3-5-20-25)18(27)23-7-4-6-22(9-10-23)14-15-13-17(26)24-11-12-28-19(24)21-15/h3,5,8,11-13,16H,2,4,6-7,9-10,14H2,1H3
InChIKeyZYZJEGMNTNYMFO-UHFFFAOYSA-N
XLogP1.64
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656494
N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55935033
4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55936584
3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 134036640
7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656375
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
7-[[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920591
7-[[4-(1-butanoylpiperidine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60527759
benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
CID 55935031
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 134701643) is 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCC(C(=O)N1CCCN(Cc2cc(=O)n3ccsc3n2)CC1)n1cccn1.
What is the InChIKey of 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZYZJEGMNTNYMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-2-16(25-8-3-5-20-25)18(27)23-7-4-6-22(9-10-23)14-15-13-17(26)24-11-12-28-19(24)21-15/h3,5,8,11-13,16H,2,4,6-7,9-10,14H2,1H3.
What are the key properties of 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 400.51 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 134701643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).