1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C17H22N4O2S — CID 111440837

IUPAC1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)c1)NCC(O)c1ccsc1
InChIInChI=1S/C17H22N4O2S/c22-15(14-4-8-24-12-14)11-20-17(23)19-10-13-3-5-18-16(9-13)21-6-1-2-7-21/h3-5,8-9,12,15,22H,1-2,6-7,10-11H2,(H2,19,20,23)
InChIKeyHFCHVMRLMSEYCC-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.28
Rot. Bonds6

About 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 111440837) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID111440837
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCC2)c1)NCC(O)c1ccsc1
InChIInChI=1S/C17H22N4O2S/c22-15(14-4-8-24-12-14)11-20-17(23)19-10-13-3-5-18-16(9-13)21-6-1-2-7-21/h3-5,8-9,12,15,22H,1-2,6-7,10-11H2,(H2,19,20,23)
InChIKeyHFCHVMRLMSEYCC-UHFFFAOYSA-N
XLogP2.28
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
CID 55770129
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 111440828
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440911
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
2-methyl-3-(methylamino)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]propanamide;dihydrochloride
CID 119841377
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
1-[(1-phenylcyclopropyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36964043
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 111440837) is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(N2CCCC2)c1)NCC(O)c1ccsc1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is HFCHVMRLMSEYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-15(14-4-8-24-12-14)11-20-17(23)19-10-13-3-5-18-16(9-13)21-6-1-2-7-21/h3-5,8-9,12,15,22H,1-2,6-7,10-11H2,(H2,19,20,23).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 346.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 111440837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).