3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea

C17H23N5OS — CID 71920804

IUPAC3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea
SMILESCSC1CCC(N(C)C(=O)NCc2ccnc(-n3ccnc3)c2)C1
InChIInChI=1S/C17H23N5OS/c1-21(14-3-4-15(10-14)24-2)17(23)20-11-13-5-6-19-16(9-13)22-8-7-18-12-22/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,20,23)
InChIKeyBNNUNBFMYDBWRJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.69
Rot. Bonds5

About 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea

3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea (PubChem CID 71920804) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea.

Molecular Properties

Compound Name3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea
PubChem CID71920804
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea
SMILESCSC1CCC(N(C)C(=O)NCc2ccnc(-n3ccnc3)c2)C1
InChIInChI=1S/C17H23N5OS/c1-21(14-3-4-15(10-14)24-2)17(23)20-11-13-5-6-19-16(9-13)22-8-7-18-12-22/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,20,23)
InChIKeyBNNUNBFMYDBWRJ-UHFFFAOYSA-N
XLogP2.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methylurea
CID 109398554
3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(2-methylpropyl)-1-propan-2-ylurea
CID 136527613
2-imidazol-1-yl-N,5-dimethyl-N-[(1R,3R)-3-methylsulfanylcyclopentyl]benzamide
CID 96521731
(1S)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
CID 94565002
2-(cyclopropylmethylamino)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]acetamide;dihydrochloride
CID 119859974
1-(2-hydroxycyclohexyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]urea
CID 110933396
4-cyclohexyl-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]benzamide
CID 60526309
(2R)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]piperidine-2-carboxamide
CID 119859955
1-[(1S,2S)-2-cyclohexylcyclopropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]urea
CID 95933124
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71868402
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-(methylamino)butanamide;dihydrochloride
CID 119859956

Frequently Asked Questions

What is the IUPAC name of 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea?
The IUPAC name of 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea (CID 71920804) is 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea.
What is the SMILES notation for 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea?
The canonical SMILES for 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea is CSC1CCC(N(C)C(=O)NCc2ccnc(-n3ccnc3)c2)C1.
What is the InChIKey of 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea?
The InChIKey is BNNUNBFMYDBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-21(14-3-4-15(10-14)24-2)17(23)20-11-13-5-6-19-16(9-13)22-8-7-18-12-22/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,20,23).
What are the key properties of 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea?
3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea has a molecular weight of 345.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-methyl-1-(3-methylsulfanylcyclopentyl)urea is sourced from PubChem (CID 71920804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).