[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

C21H25N5OS — CID 154571861

IUPAC[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCC(C)[C@H](N)c1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1
InChIInChI=1S/C21H25N5OS/c1-13(2)18(22)20-23-17(12-28-20)21(27)26-10-8-15-16(9-11-26)24-25-19(15)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11,22H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyWMHRKIZYSNPAEN-SFHVURJKSA-N
MW395.53 g/mol
LogP3.43
Rot. Bonds4

About [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154571861) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154571861
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCC(C)[C@H](N)c1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1
InChIInChI=1S/C21H25N5OS/c1-13(2)18(22)20-23-17(12-28-20)21(27)26-10-8-15-16(9-11-26)24-25-19(15)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11,22H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyWMHRKIZYSNPAEN-SFHVURJKSA-N
XLogP3.43
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone with MolForge

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Related Compounds

(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346
(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 56747347
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039006
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
CID 154570671
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154571254
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
(2-methylimidazo[1,2-a]pyridin-8-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154569881
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (CID 154571861) is [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is CC(C)[C@H](N)c1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1.
What is the InChIKey of [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is WMHRKIZYSNPAEN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13(2)18(22)20-23-17(12-28-20)21(27)26-10-8-15-16(9-11-26)24-25-19(15)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11,22H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 395.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154571861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).