1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride

C16H26ClN3O4S — CID 57341312

IUPAC1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride
SMILESCl.O=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C16H25N3O4S.ClH/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11;/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23);1H/t12-,13-,14+,15+;/m1./s1
InChIKeyNKCIBTATGWQPGQ-JMOBQWKXSA-N
MW391.92 g/mol
LogP0.41
Rot. Bonds7

About 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride

1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride (PubChem CID 57341312) has the molecular formula C16H26ClN3O4S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride
PubChem CID57341312
Molecular FormulaC16H26ClN3O4S
Molecular Weight391.92 g/mol
Exact Mass391.13
IUPAC Name1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride
SMILESCl.O=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C16H25N3O4S.ClH/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11;/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23);1H/t12-,13-,14+,15+;/m1./s1
InChIKeyNKCIBTATGWQPGQ-JMOBQWKXSA-N
XLogP0.41
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 46885405
1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea
CID 57341313
1-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54641750
1-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54641751
1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 71766522
1-Phenyl-3-[2-[2-(3,4,5-trihydroxypiperidin-2-yl)ethylsulfanyl]ethyl]urea
CID 76516869
1-[2-[4,5-Dihydroxy-3-(2-hydroxypropylamino)pentyl]sulfanylethyl]-3-phenylurea
CID 123295547
1-Cyclohexyl-3-phenyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 123983933
1-phenyl-3-[[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)piperidin-1-yl]methyl]urea
CID 140331097
4-[(2R,3S,4S,5R)-3,5-dihydroxy-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]ethyl]piperidin-4-yl]oxy-N-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]butanamide
CID 145580448
1-Phenyl-3-[2-[2-(1,5,5-trihydroxypiperidin-2-yl)ethylsulfanyl]ethyl]urea;hydrochloride
CID 145580452
1-[2-[2-[(2R,3S,4S,5R)-3,5-dihydroxy-4-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]propoxy]piperidin-2-yl]ethylsulfanyl]ethyl]-3-phenylurea
CID 145580471

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride?
The IUPAC name of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride (CID 57341312) is 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride.
What is the SMILES notation for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride?
The canonical SMILES for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride is Cl.O=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride?
The InChIKey is NKCIBTATGWQPGQ-JMOBQWKXSA-N. The full InChI is InChI=1S/C16H25N3O4S.ClH/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11;/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23);1H/t12-,13-,14+,15+;/m1./s1.
What are the key properties of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride?
1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 0.41, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride is sourced from PubChem (CID 57341312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).