N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide

C32H35ClN4O4SSi — CID 171095992

IUPACN-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CN(C(=O)c2ccc(NC(=O)c3snc(-c4cccc5c(=O)[nH]ccc45)c3C3CC3)cc2Cl)C1
InChIInChI=1S/C32H35ClN4O4SSi/c1-32(2,3)43(4,5)41-20-16-37(17-20)31(40)24-12-11-19(15-25(24)33)35-30(39)28-26(18-9-10-18)27(36-42-28)22-7-6-8-23-21(22)13-14-34-29(23)38/h6-8,11-15,18,20H,9-10,16-17H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyJAAVYAXJFZONAI-UHFFFAOYSA-N
MW635.26 g/mol
LogP7.28
Rot. Bonds7

About N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide

N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide (PubChem CID 171095992) has the molecular formula C32H35ClN4O4SSi and a molecular weight of 635.26 g/mol. Its IUPAC name is N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide
PubChem CID171095992
Molecular FormulaC32H35ClN4O4SSi
Molecular Weight635.26 g/mol
Exact Mass634.18
IUPAC NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CN(C(=O)c2ccc(NC(=O)c3snc(-c4cccc5c(=O)[nH]ccc45)c3C3CC3)cc2Cl)C1
InChIInChI=1S/C32H35ClN4O4SSi/c1-32(2,3)43(4,5)41-20-16-37(17-20)31(40)24-12-11-19(15-25(24)33)35-30(39)28-26(18-9-10-18)27(36-42-28)22-7-6-8-23-21(22)13-14-34-29(23)38/h6-8,11-15,18,20H,9-10,16-17H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyJAAVYAXJFZONAI-UHFFFAOYSA-N
XLogP7.28
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.26
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(3-hydroxyazetidine-1-carbonyl)phenyl]-4-cyclopropyl-3-imidazo[1,2-a]pyridin-5-yl-1,2-thiazole-5-carboxamide;ethane;sulfane
CID 171096222
N-[5-chloro-6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]-4-cyclopropyl-3-pyrazolo[1,5-a]pyridin-4-yl-1,2-thiazole-5-carboxamide
CID 171095970
methyl 3-chloro-5-[(4-cyclopropyl-3-phenyl-1,2-thiazole-5-carbonyl)amino]pyridine-2-carboxylate
CID 171096227
4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095920
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707774
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119283310
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-phenylpropanamide;hydrochloride
CID 120591834
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-4-carboxamide;methane
CID 158865538
N-(3-chloro-4-methylphenyl)-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide
CID 43985456
N-(3,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 110692742
N-(3-chloro-4-methylphenyl)-1H-indole-4-carboxamide
CID 43582392
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide (CID 171095992) is N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide is CC(C)(C)[Si](C)(C)OC1CN(C(=O)c2ccc(NC(=O)c3snc(-c4cccc5c(=O)[nH]ccc45)c3C3CC3)cc2Cl)C1.
What is the InChIKey of N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide?
The InChIKey is JAAVYAXJFZONAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O4SSi/c1-32(2,3)43(4,5)41-20-16-37(17-20)31(40)24-12-11-19(15-25(24)33)35-30(39)28-26(18-9-10-18)27(36-42-28)22-7-6-8-23-21(22)13-14-34-29(23)38/h6-8,11-15,18,20H,9-10,16-17H2,1-5H3,(H,34,38)(H,35,39).
What are the key properties of N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide?
N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide has a molecular weight of 635.26 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidine-1-carbonyl]-3-chlorophenyl]-4-cyclopropyl-3-(1-oxo-2H-isoquinolin-5-yl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 171095992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).