1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea

C15H22ClN3O2S — CID 124843699

IUPAC1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
SMILESCN1C[C@H](NC(=O)NCCCCc2ccc(Cl)s2)CCC1=O
InChIInChI=1S/C15H22ClN3O2S/c1-19-10-11(5-8-14(19)20)18-15(21)17-9-3-2-4-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyFCABIFDYXIEHBK-LLVKDONJSA-N
MW343.88 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea

1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea (PubChem CID 124843699) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
PubChem CID124843699
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
SMILESCN1C[C@H](NC(=O)NCCCCc2ccc(Cl)s2)CCC1=O
InChIInChI=1S/C15H22ClN3O2S/c1-19-10-11(5-8-14(19)20)18-15(21)17-9-3-2-4-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyFCABIFDYXIEHBK-LLVKDONJSA-N
XLogP2.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64667845
4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64670248
2-methyl-5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686741
(E)-N-[4-(5-chlorothiophen-2-yl)butyl]-N'-cyclopropylbut-2-enediamide
CID 146105735
2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007571
(2S)-2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007572
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691
2-[2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464236
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
1-[(3R)-1-methyl-6-oxopiperidin-3-yl]-3-[(2S)-2-methyl-3-thiophen-2-ylpropyl]urea
CID 97020397
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-pentylurea
CID 56794755
2-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 64669836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea (CID 124843699) is 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea is CN1C[C@H](NC(=O)NCCCCc2ccc(Cl)s2)CCC1=O.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea?
The InChIKey is FCABIFDYXIEHBK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-19-10-11(5-8-14(19)20)18-15(21)17-9-3-2-4-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21)/t11-/m1/s1.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea?
1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea has a molecular weight of 343.88 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 124843699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).