cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate

C18H16FN3O3S — CID 67395347

IUPACcyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESNC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23)
InChIKeyQSQQXJGOSAWZAH-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.95
Rot. Bonds6

About cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate

cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (PubChem CID 67395347) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
PubChem CID67395347
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESNC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23)
InChIKeyQSQQXJGOSAWZAH-UHFFFAOYSA-N
XLogP2.95
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
4-(diaminomethylideneamino)butyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324899
Indolokine A5
CID 23651846
2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-3-yl-1,3-thiazol-4-yl)butanamide
CID 57394659
ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate
CID 90676942
ethyl 4-[[(E,2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-1,3-thiazole-2-carboxylate
CID 171343694
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
2-(1H-indol-3-ylmethyl)-4-oxo-4-[2-(3-piperidyl)thiazol-4-yl]butanamide
CID 71594050
2-(6-fluoro-1H-indol-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 53550369
methyl 2-[[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
CID 67231540
methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
CID 67231681
methyl 2-[[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
CID 67231899

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (CID 67395347) is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate is NC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QSQQXJGOSAWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23).
What are the key properties of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67395347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).