1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea

C18H29FN4OS — CID 128973040

IUPAC1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1
InChIInChI=1S/C18H29FN4OS/c1-21-7-5-15(6-8-21)20-18(24)22(2)12-16-10-14(19)11-23(16)13-17-4-3-9-25-17/h3-4,9,14-16H,5-8,10-13H2,1-2H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyJRNGHXALEXQCIV-HOCLYGCPSA-N
MW368.52 g/mol
LogP2.40
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea

1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea (PubChem CID 128973040) has the molecular formula C18H29FN4OS and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea
PubChem CID128973040
Molecular FormulaC18H29FN4OS
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1
InChIInChI=1S/C18H29FN4OS/c1-21-7-5-15(6-8-21)20-18(24)22(2)12-16-10-14(19)11-23(16)13-17-4-3-9-25-17/h3-4,9,14-16H,5-8,10-13H2,1-2H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyJRNGHXALEXQCIV-HOCLYGCPSA-N
XLogP2.40
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea (CID 128973040) is 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is JRNGHXALEXQCIV-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29FN4OS/c1-21-7-5-15(6-8-21)20-18(24)22(2)12-16-10-14(19)11-23(16)13-17-4-3-9-25-17/h3-4,9,14-16H,5-8,10-13H2,1-2H3,(H,20,24)/t14-,16-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea?
1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 368.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methyl-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 128973040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).