1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea

C17H23N3O2S — CID 94156488

IUPAC1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
SMILESCC(=O)N1CCC(NC(=O)N[C@@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C17H23N3O2S/c1-12(21)20-9-6-13(7-10-20)18-17(22)19-15-8-11-23-16-5-3-2-4-14(15)16/h2-5,13,15H,6-11H2,1H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyJLQNXIBPBNEPQV-OAHLLOKOSA-N
MW333.46 g/mol
LogP2.53
Rot. Bonds2

About 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea

1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea (PubChem CID 94156488) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
PubChem CID94156488
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
SMILESCC(=O)N1CCC(NC(=O)N[C@@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C17H23N3O2S/c1-12(21)20-9-6-13(7-10-20)18-17(22)19-15-8-11-23-16-5-3-2-4-14(15)16/h2-5,13,15H,6-11H2,1H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyJLQNXIBPBNEPQV-OAHLLOKOSA-N
XLogP2.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 94044546
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea (CID 94156488) is 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea is CC(=O)N1CCC(NC(=O)N[C@@H]2CCSc3ccccc32)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea?
The InChIKey is JLQNXIBPBNEPQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(21)20-9-6-13(7-10-20)18-17(22)19-15-8-11-23-16-5-3-2-4-14(15)16/h2-5,13,15H,6-11H2,1H3,(H2,18,19,22)/t15-/m1/s1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea?
1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea is sourced from PubChem (CID 94156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).