1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

C16H23N5OS — CID 94178888

IUPAC1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESO=C(NCCn1ccnc1)NC[C@@H](c1cccs1)N1CCCC1
InChIInChI=1S/C16H23N5OS/c22-16(18-6-10-20-9-5-17-13-20)19-12-14(15-4-3-11-23-15)21-7-1-2-8-21/h3-5,9,11,13-14H,1-2,6-8,10,12H2,(H2,18,19,22)/t14-/m0/s1
InChIKeyLCLOPRPSMPLPHU-AWEZNQCLSA-N
MW333.46 g/mol
LogP2.08
Rot. Bonds7

About 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (PubChem CID 94178888) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
PubChem CID94178888
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESO=C(NCCn1ccnc1)NC[C@@H](c1cccs1)N1CCCC1
InChIInChI=1S/C16H23N5OS/c22-16(18-6-10-20-9-5-17-13-20)19-12-14(15-4-3-11-23-15)21-7-1-2-8-21/h3-5,9,11,13-14H,1-2,6-8,10,12H2,(H2,18,19,22)/t14-/m0/s1
InChIKeyLCLOPRPSMPLPHU-AWEZNQCLSA-N
XLogP2.08
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
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3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (CID 94178888) is 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is O=C(NCCn1ccnc1)NC[C@@H](c1cccs1)N1CCCC1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The InChIKey is LCLOPRPSMPLPHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5OS/c22-16(18-6-10-20-9-5-17-13-20)19-12-14(15-4-3-11-23-15)21-7-1-2-8-21/h3-5,9,11,13-14H,1-2,6-8,10,12H2,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94178888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).