tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C15H22N4O3S — CID 56794868

IUPACtert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2nnc(C3CC3)s2)C1
InChIInChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)19-7-6-10(8-19)11(20)16-13-18-17-12(23-13)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,16,18,20)
InChIKeyPKZJIXQFPGCBBL-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 56794868) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID56794868
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2nnc(C3CC3)s2)C1
InChIInChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)19-7-6-10(8-19)11(20)16-13-18-17-12(23-13)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,16,18,20)
InChIKeyPKZJIXQFPGCBBL-UHFFFAOYSA-N
XLogP2.61
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 118980447
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl (3S)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 141485083
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55630251
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 56794868) is tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nnc(C3CC3)s2)C1.
What is the InChIKey of tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PKZJIXQFPGCBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)19-7-6-10(8-19)11(20)16-13-18-17-12(23-13)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,16,18,20).
What are the key properties of tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56794868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).