1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea

C17H23FN4O2S — CID 128971117

IUPAC1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)NCc1ccco1
InChIInChI=1S/C17H23FN4O2S/c1-12-16(25-11-20-12)10-22-8-13(18)6-14(22)9-21(2)17(23)19-7-15-4-3-5-24-15/h3-5,11,13-14H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyONBQENXCLMETLP-KBPBESRZSA-N
MW366.46 g/mol
LogP2.80
Rot. Bonds6

About 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea

1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea (PubChem CID 128971117) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
PubChem CID128971117
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)NCc1ccco1
InChIInChI=1S/C17H23FN4O2S/c1-12-16(25-11-20-12)10-22-8-13(18)6-14(22)9-21(2)17(23)19-7-15-4-3-5-24-15/h3-5,11,13-14H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyONBQENXCLMETLP-KBPBESRZSA-N
XLogP2.80
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea (CID 128971117) is 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)NCc1ccco1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The InChIKey is ONBQENXCLMETLP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-12-16(25-11-20-12)10-22-8-13(18)6-14(22)9-21(2)17(23)19-7-15-4-3-5-24-15/h3-5,11,13-14H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea?
1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea has a molecular weight of 366.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 128971117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).