pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C19H24N4O3S — CID 91160964

IUPACpyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)c1csc(NC(=O)C2CCCN2C(=O)OCc2cccnc2)n1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)15-12-27-17(21-15)22-16(24)14-7-5-9-23(14)18(25)26-11-13-6-4-8-20-10-13/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22,24)
InChIKeyJSUWDERFXLDHDG-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.58
Rot. Bonds4

About pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91160964) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91160964
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Namepyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)c1csc(NC(=O)C2CCCN2C(=O)OCc2cccnc2)n1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)15-12-27-17(21-15)22-16(24)14-7-5-9-23(14)18(25)26-11-13-6-4-8-20-10-13/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22,24)
InChIKeyJSUWDERFXLDHDG-UHFFFAOYSA-N
XLogP3.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835
benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24738698
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
benzyl (2S)-2-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 146163582
CID 89352683
CID 89352683
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316558
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242825

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91160964) is pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)c1csc(NC(=O)C2CCCN2C(=O)OCc2cccnc2)n1.
What is the InChIKey of pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JSUWDERFXLDHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-19(2,3)15-12-27-17(21-15)22-16(24)14-7-5-9-23(14)18(25)26-11-13-6-4-8-20-10-13/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22,24).
What are the key properties of pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91160964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).