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

C18H24N4OS — CID 94160263

IUPAC1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H](c1cccs1)N1CCCC1)c1cccnc1
InChIInChI=1S/C18H24N4OS/c1-14(15-6-4-8-19-12-15)21-18(23)20-13-16(17-7-5-11-24-17)22-9-2-3-10-22/h4-8,11-12,14,16H,2-3,9-10,13H2,1H3,(H2,20,21,23)/t14-,16-/m0/s1
InChIKeyDLSJTUGIVZAAIT-HOCLYGCPSA-N
MW344.48 g/mol
LogP3.34
Rot. Bonds6

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

1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (PubChem CID 94160263) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
PubChem CID94160263
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H](c1cccs1)N1CCCC1)c1cccnc1
InChIInChI=1S/C18H24N4OS/c1-14(15-6-4-8-19-12-15)21-18(23)20-13-16(17-7-5-11-24-17)22-9-2-3-10-22/h4-8,11-12,14,16H,2-3,9-10,13H2,1H3,(H2,20,21,23)/t14-,16-/m0/s1
InChIKeyDLSJTUGIVZAAIT-HOCLYGCPSA-N
XLogP3.34
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94153994
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 111454012
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
CID 56827109
1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95598516
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 100840537
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-pyridin-3-ylurea
CID 18101910
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94178888
1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
CID 118775624
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (CID 94160263) is 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is C[C@H](NC(=O)NC[C@@H](c1cccs1)N1CCCC1)c1cccnc1.
What is the InChIKey of 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The InChIKey is DLSJTUGIVZAAIT-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(15-6-4-8-19-12-15)21-18(23)20-13-16(17-7-5-11-24-17)22-9-2-3-10-22/h4-8,11-12,14,16H,2-3,9-10,13H2,1H3,(H2,20,21,23)/t14-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea has a molecular weight of 344.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94160263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).