1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea

C16H19N5O3S — CID 70691508

IUPAC1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nccs1
InChIInChI=1S/C16H19N5O3S/c17-9-12-3-1-2-4-14(12)24-11-13(22)10-18-5-6-19-15(23)21-16-20-7-8-25-16/h1-4,7-8,13,18,22H,5-6,10-11H2,(H2,19,20,21,23)/t13-/m0/s1
InChIKeyGJXMMEVVMADPSO-ZDUSSCGKSA-N
MW361.43 g/mol
LogP1.17
Rot. Bonds9

About 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea

1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 70691508) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID70691508
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nccs1
InChIInChI=1S/C16H19N5O3S/c17-9-12-3-1-2-4-14(12)24-11-13(22)10-18-5-6-19-15(23)21-16-20-7-8-25-16/h1-4,7-8,13,18,22H,5-6,10-11H2,(H2,19,20,21,23)/t13-/m0/s1
InChIKeyGJXMMEVVMADPSO-ZDUSSCGKSA-N
XLogP1.17
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea (CID 70691508) is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea is N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nccs1.
What is the InChIKey of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is GJXMMEVVMADPSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O3S/c17-9-12-3-1-2-4-14(12)24-11-13(22)10-18-5-6-19-15(23)21-16-20-7-8-25-16/h1-4,7-8,13,18,22H,5-6,10-11H2,(H2,19,20,21,23)/t13-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 361.43 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 70691508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).