[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C17H22N4O2S — CID 25441563

IUPAC[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2csc(NC[C@H]3CCCO3)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C17H22N4O2S/c22-16(21-5-1-2-6-21)14-8-12(9-18-14)15-11-24-17(20-15)19-10-13-4-3-7-23-13/h8-9,11,13,18H,1-7,10H2,(H,19,20)/t13-/m1/s1
InChIKeyCJMZTHUOPPLQGX-CYBMUJFWSA-N
MW346.46 g/mol
LogP2.97
Rot. Bonds5

About [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 25441563) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID25441563
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2csc(NC[C@H]3CCCO3)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C17H22N4O2S/c22-16(21-5-1-2-6-21)14-8-12(9-18-14)15-11-24-17(20-15)19-10-13-4-3-7-23-13/h8-9,11,13,18H,1-7,10H2,(H,19,20)/t13-/m1/s1
InChIKeyCJMZTHUOPPLQGX-CYBMUJFWSA-N
XLogP2.97
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 25441563) is [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2csc(NC[C@H]3CCCO3)n2)c[nH]1)N1CCCC1.
What is the InChIKey of [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CJMZTHUOPPLQGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-16(21-5-1-2-6-21)14-8-12(9-18-14)15-11-24-17(20-15)19-10-13-4-3-7-23-13/h8-9,11,13,18H,1-7,10H2,(H,19,20)/t13-/m1/s1.
What are the key properties of [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25441563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).