1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

C27H31N5O3S — CID 146380645

IUPAC1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCN1CCC(Oc2cc(-c3ccc4c(c3NC(=O)N=S(N)(=O)c3ccccc3)CCC4)ccn2)CC1
InChIInChI=1S/C27H31N5O3S/c1-32-16-13-21(14-17-32)35-25-18-20(12-15-29-25)24-11-10-19-6-5-9-23(19)26(24)30-27(33)31-36(28,34)22-7-3-2-4-8-22/h2-4,7-8,10-12,15,18,21H,5-6,9,13-14,16-17H2,1H3,(H3,28,30,31,33,34)
InChIKeyRISMCRKCKQAXMF-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.64
Rot. Bonds5

About 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146380645) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146380645
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCN1CCC(Oc2cc(-c3ccc4c(c3NC(=O)N=S(N)(=O)c3ccccc3)CCC4)ccn2)CC1
InChIInChI=1S/C27H31N5O3S/c1-32-16-13-21(14-17-32)35-25-18-20(12-15-29-25)24-11-10-19-6-5-9-23(19)26(24)30-27(33)31-36(28,34)22-7-3-2-4-8-22/h2-4,7-8,10-12,15,18,21H,5-6,9,13-14,16-17H2,1H3,(H3,28,30,31,33,34)
InChIKeyRISMCRKCKQAXMF-UHFFFAOYSA-N
XLogP4.64
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 146380645) is 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is CN1CCC(Oc2cc(-c3ccc4c(c3NC(=O)N=S(N)(=O)c3ccccc3)CCC4)ccn2)CC1.
What is the InChIKey of 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is RISMCRKCKQAXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-32-16-13-21(14-17-32)35-25-18-20(12-15-29-25)24-11-10-19-6-5-9-23(19)26(24)30-27(33)31-36(28,34)22-7-3-2-4-8-22/h2-4,7-8,10-12,15,18,21H,5-6,9,13-14,16-17H2,1H3,(H3,28,30,31,33,34).
What are the key properties of 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 505.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-oxo-phenyl-λ6-sulfanylidene)-3-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146380645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).