6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

C14H18N4O2S — CID 70709252

IUPAC6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCc1ncsc1CCC(=O)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)2-3-13(19)18-6-4-10-11(5-7-18)16-17-14(10)20/h8H,2-7H2,1H3,(H2,16,17,20)
InChIKeyYEPSOKHYPPSUKS-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.03
Rot. Bonds3

About 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 70709252) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID70709252
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCc1ncsc1CCC(=O)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)2-3-13(19)18-6-4-10-11(5-7-18)16-17-14(10)20/h8H,2-7H2,1H3,(H2,16,17,20)
InChIKeyYEPSOKHYPPSUKS-UHFFFAOYSA-N
XLogP1.03
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 70745268
1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 56899647
3-(4-methyl-1,3-thiazol-5-yl)-1-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
CID 70708808
3-(4-methyl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 72862369
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 70704854
3-[1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70707174
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 95719153
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 136547554
1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70786598
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
1-(4-methoxyphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
CID 70769325
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70722503

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 70709252) is 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is Cc1ncsc1CCC(=O)N1CCc2[nH][nH]c(=O)c2CC1.
What is the InChIKey of 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is YEPSOKHYPPSUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)2-3-13(19)18-6-4-10-11(5-7-18)16-17-14(10)20/h8H,2-7H2,1H3,(H2,16,17,20).
What are the key properties of 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 306.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 70709252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).