N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

C18H29N3O2S — CID 72926564

IUPACN-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(Cc2csc(C)n2)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H29N3O2S/c1-3-4-15-9-21(10-16-12-24-13(2)19-16)11-17(15)20-18(22)14-5-7-23-8-6-14/h12,14-15,17H,3-11H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyWVYUJUJZJINVPI-RDJZCZTQSA-N
MW351.52 g/mol
LogP2.59
Rot. Bonds6

About N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72926564) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72926564
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(Cc2csc(C)n2)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H29N3O2S/c1-3-4-15-9-21(10-16-12-24-13(2)19-16)11-17(15)20-18(22)14-5-7-23-8-6-14/h12,14-15,17H,3-11H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyWVYUJUJZJINVPI-RDJZCZTQSA-N
XLogP2.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72926564) is N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is CCC[C@H]1CN(Cc2csc(C)n2)C[C@@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is WVYUJUJZJINVPI-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-4-15-9-21(10-16-12-24-13(2)19-16)11-17(15)20-18(22)14-5-7-23-8-6-14/h12,14-15,17H,3-11H2,1-2H3,(H,20,22)/t15-,17-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72926564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).