tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C18H28N4O4S — CID 118980447

IUPACtert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(CN3CCOCC3)s2)C1
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)26-17(24)22-5-4-13(11-22)15(23)20-16-19-10-14(27-16)12-21-6-8-25-9-7-21/h10,13H,4-9,11-12H2,1-3H3,(H,19,20,23)
InChIKeyCQAGADADCAZKIG-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118980447) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID118980447
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(CN3CCOCC3)s2)C1
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)26-17(24)22-5-4-13(11-22)15(23)20-16-19-10-14(27-16)12-21-6-8-25-9-7-21/h10,13H,4-9,11-12H2,1-3H3,(H,19,20,23)
InChIKeyCQAGADADCAZKIG-UHFFFAOYSA-N
XLogP2.17
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 3-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 55503858
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46525028
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
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 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 118980447) is tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(CN3CCOCC3)s2)C1.
What is the InChIKey of tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CQAGADADCAZKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-18(2,3)26-17(24)22-5-4-13(11-22)15(23)20-16-19-10-14(27-16)12-21-6-8-25-9-7-21/h10,13H,4-9,11-12H2,1-3H3,(H,19,20,23).
What are the key properties of tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118980447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).