1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine

C14H25FN4S — CID 120857657

IUPAC1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC(C)(C)N
InChIInChI=1S/C14H25FN4S/c1-14(2,16)10-18(3)8-12-6-11(15)7-19(12)9-13-17-4-5-20-13/h4-5,11-12H,6-10,16H2,1-3H3/t11-,12-/m0/s1
InChIKeyUWGXCYUWRBPVIE-RYUDHWBXSA-N
MW300.45 g/mol
LogP1.72
Rot. Bonds6

About 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine

1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine (PubChem CID 120857657) has the molecular formula C14H25FN4S and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine
PubChem CID120857657
Molecular FormulaC14H25FN4S
Molecular Weight300.45 g/mol
Exact Mass300.18
IUPAC Name1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC(C)(C)N
InChIInChI=1S/C14H25FN4S/c1-14(2,16)10-18(3)8-12-6-11(15)7-19(12)9-13-17-4-5-20-13/h4-5,11-12H,6-10,16H2,1-3H3/t11-,12-/m0/s1
InChIKeyUWGXCYUWRBPVIE-RYUDHWBXSA-N
XLogP1.72
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine (CID 120857657) is 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)CC(C)(C)N.
What is the InChIKey of 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine?
The InChIKey is UWGXCYUWRBPVIE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25FN4S/c1-14(2,16)10-18(3)8-12-6-11(15)7-19(12)9-13-17-4-5-20-13/h4-5,11-12H,6-10,16H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine?
1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine has a molecular weight of 300.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 120857657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).