4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

C20H23ClN4OS — CID 10201151

IUPAC4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cccc(Cl)c2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H23ClN4OS/c1-14(2)25-19(27-17-6-4-5-16(21)11-17)18(24(3)20(25)26)13-23-12-15-7-9-22-10-8-15/h4-11,14,23H,12-13H2,1-3H3
InChIKeyDEQWQFLGUKIWQE-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.26
Rot. Bonds7

About 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 10201151) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID10201151
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cccc(Cl)c2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H23ClN4OS/c1-14(2)25-19(27-17-6-4-5-16(21)11-17)18(24(3)20(25)26)13-23-12-15-7-9-22-10-8-15/h4-11,14,23H,12-13H2,1-3H3
InChIKeyDEQWQFLGUKIWQE-UHFFFAOYSA-N
XLogP4.26
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 10201151) is 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is CC(C)n1c(Sc2cccc(Cl)c2)c(CNCc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is DEQWQFLGUKIWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-14(2)25-19(27-17-6-4-5-16(21)11-17)18(24(3)20(25)26)13-23-12-15-7-9-22-10-8-15/h4-11,14,23H,12-13H2,1-3H3.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 402.95 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 10201151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).