1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

C18H29N3O2S — CID 133138149

IUPAC1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
SMILESCCC[C@@H]1CN(Cc2cscn2)C[C@H]1NC(=O)C1(COC)CCC1
InChIInChI=1S/C18H29N3O2S/c1-3-5-14-8-21(9-15-11-24-13-19-15)10-16(14)20-17(22)18(12-23-2)6-4-7-18/h11,13-14,16H,3-10,12H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeyFCWNTKBKWCQQBQ-GDBMZVCRSA-N
MW351.52 g/mol
LogP2.68
Rot. Bonds8

About 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide (PubChem CID 133138149) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
PubChem CID133138149
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
SMILESCCC[C@@H]1CN(Cc2cscn2)C[C@H]1NC(=O)C1(COC)CCC1
InChIInChI=1S/C18H29N3O2S/c1-3-5-14-8-21(9-15-11-24-13-19-15)10-16(14)20-17(22)18(12-23-2)6-4-7-18/h11,13-14,16H,3-10,12H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeyFCWNTKBKWCQQBQ-GDBMZVCRSA-N
XLogP2.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide (CID 133138149) is 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide is CCC[C@@H]1CN(Cc2cscn2)C[C@H]1NC(=O)C1(COC)CCC1.
What is the InChIKey of 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The InChIKey is FCWNTKBKWCQQBQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-5-14-8-21(9-15-11-24-13-19-15)10-16(14)20-17(22)18(12-23-2)6-4-7-18/h11,13-14,16H,3-10,12H2,1-2H3,(H,20,22)/t14-,16-/m1/s1.
What are the key properties of 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide?
1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-N-[(3S,4R)-4-propyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 133138149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).