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

C16H22FN5OS — CID 128991026

IUPAC1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C16H22FN5OS/c17-13-8-14(22(10-13)11-15-2-1-7-24-15)9-20-16(23)19-4-6-21-5-3-18-12-21/h1-3,5,7,12-14H,4,6,8-11H2,(H2,19,20,23)/t13-,14-/m0/s1
InChIKeyXOZZPTIRUCNIAE-KBPBESRZSA-N
MW351.45 g/mol
LogP1.86
Rot. Bonds7

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

1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea (PubChem CID 128991026) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
PubChem CID128991026
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C16H22FN5OS/c17-13-8-14(22(10-13)11-15-2-1-7-24-15)9-20-16(23)19-4-6-21-5-3-18-12-21/h1-3,5,7,12-14H,4,6,8-11H2,(H2,19,20,23)/t13-,14-/m0/s1
InChIKeyXOZZPTIRUCNIAE-KBPBESRZSA-N
XLogP1.86
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-imidazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 110472557
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 119030851
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94178888
5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 122055535
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-imidazol-1-ylethyl)urea
CID 51083645
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 128973042
(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739107
1-(2-imidazol-1-ylethyl)-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 97084850
1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole
CID 99825694
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
CID 128990772
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine
CID 129330295

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea (CID 128991026) is 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea is O=C(NCCn1ccnc1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The InChIKey is XOZZPTIRUCNIAE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22FN5OS/c17-13-8-14(22(10-13)11-15-2-1-7-24-15)9-20-16(23)19-4-6-21-5-3-18-12-21/h1-3,5,7,12-14H,4,6,8-11H2,(H2,19,20,23)/t13-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea has a molecular weight of 351.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(2-imidazol-1-ylethyl)urea is sourced from PubChem (CID 128991026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).