1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea

C15H25FN4OS — CID 100749912

IUPAC1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
SMILESCC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H25FN4OS/c1-11(2)19(4)15(21)18(3)9-13-7-12(16)8-20(13)10-14-17-5-6-22-14/h5-6,11-13H,7-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyCQZISKXFWXZFLH-STQMWFEESA-N
MW328.46 g/mol
LogP2.45
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea

1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea (PubChem CID 100749912) has the molecular formula C15H25FN4OS and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
PubChem CID100749912
Molecular FormulaC15H25FN4OS
Molecular Weight328.46 g/mol
Exact Mass328.17
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
SMILESCC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H25FN4OS/c1-11(2)19(4)15(21)18(3)9-13-7-12(16)8-20(13)10-14-17-5-6-22-14/h5-6,11-13H,7-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyCQZISKXFWXZFLH-STQMWFEESA-N
XLogP2.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea (CID 100749912) is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea is CC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The InChIKey is CQZISKXFWXZFLH-STQMWFEESA-N. The full InChI is InChI=1S/C15H25FN4OS/c1-11(2)19(4)15(21)18(3)9-13-7-12(16)8-20(13)10-14-17-5-6-22-14/h5-6,11-13H,7-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea has a molecular weight of 328.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea is sourced from PubChem (CID 100749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).