1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea

C18H29N3O2S — CID 121496928

IUPAC1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea
SMILESO=C(NCCCN1CCCC(CO)C1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C18H29N3O2S/c22-13-15-3-1-8-20(11-15)9-2-7-19-18(23)21(17-4-5-17)12-16-6-10-24-14-16/h6,10,14-15,17,22H,1-5,7-9,11-13H2,(H,19,23)
InChIKeyYYVNFNOQPNPWQJ-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.52
Rot. Bonds8

About 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea

1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 121496928) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea
PubChem CID121496928
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea
SMILESO=C(NCCCN1CCCC(CO)C1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C18H29N3O2S/c22-13-15-3-1-8-20(11-15)9-2-7-19-18(23)21(17-4-5-17)12-16-6-10-24-14-16/h6,10,14-15,17,22H,1-5,7-9,11-13H2,(H,19,23)
InChIKeyYYVNFNOQPNPWQJ-UHFFFAOYSA-N
XLogP2.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea
CID 126436449
1-cyclopentyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-3-ylmethyl)urea
CID 122559774
6-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]hexanoic acid
CID 61435678
2-amino-5-hydroxy-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 131951666
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62357316
[1-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]piperidin-3-yl]methanol
CID 131890059
(2S)-2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 78971232
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
2-chloro-N-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]propanamide
CID 61439057
4-(3-fluorophenyl)-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 91841476
4-(3-fluorophenyl)-N-[3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 124754991

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea (CID 121496928) is 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea is O=C(NCCCN1CCCC(CO)C1)N(Cc1ccsc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is YYVNFNOQPNPWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c22-13-15-3-1-8-20(11-15)9-2-7-19-18(23)21(17-4-5-17)12-16-6-10-24-14-16/h6,10,14-15,17,22H,1-5,7-9,11-13H2,(H,19,23).
What are the key properties of 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea?
1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 351.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 121496928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).