(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C18H24N4OS — CID 94802478

IUPAC(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H]2CCCc3c2cnn3C(C)(C)C)cs1
InChIInChI=1S/C18H24N4OS/c1-12-20-13(11-24-12)8-9-17(23)21-15-6-5-7-16-14(15)10-19-22(16)18(2,3)4/h8-11,15H,5-7H2,1-4H3,(H,21,23)/b9-8+/t15-/m1/s1
InChIKeyLHPPKEDMMUAZQI-XVJNWHFHSA-N
MW344.48 g/mol
LogP3.61
Rot. Bonds3

About (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 94802478) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID94802478
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H]2CCCc3c2cnn3C(C)(C)C)cs1
InChIInChI=1S/C18H24N4OS/c1-12-20-13(11-24-12)8-9-17(23)21-15-6-5-7-16-14(15)10-19-22(16)18(2,3)4/h8-11,15H,5-7H2,1-4H3,(H,21,23)/b9-8+/t15-/m1/s1
InChIKeyLHPPKEDMMUAZQI-XVJNWHFHSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 94801450
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
CID 94669043
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide
CID 95322779
N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51122435
2-[acetyl(methyl)amino]-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669069
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 56731356
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960
(E)-N-[(4S)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-pyridin-2-ylprop-2-enamide
CID 29023361
1-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 52531470
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 124742117
(2S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 94663931

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 94802478) is (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)N[C@@H]2CCCc3c2cnn3C(C)(C)C)cs1.
What is the InChIKey of (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is LHPPKEDMMUAZQI-XVJNWHFHSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-20-13(11-24-12)8-9-17(23)21-15-6-5-7-16-14(15)10-19-22(16)18(2,3)4/h8-11,15H,5-7H2,1-4H3,(H,21,23)/b9-8+/t15-/m1/s1.
What are the key properties of (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 344.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 94802478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).