1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

C20H24N4O2S — CID 59615757

IUPAC1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CCC2)sc1C#Cc1ccncc1
InChIInChI=1S/C20H24N4O2S/c1-14(26-13-17-4-3-5-17)12-22-19(25)24-20-23-15(2)18(27-20)7-6-16-8-10-21-11-9-16/h8-11,14,17H,3-5,12-13H2,1-2H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyJREFRLFRXGNNSQ-AWEZNQCLSA-N
MW384.51 g/mol
LogP3.57
Rot. Bonds6

About 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615757) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615757
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CCC2)sc1C#Cc1ccncc1
InChIInChI=1S/C20H24N4O2S/c1-14(26-13-17-4-3-5-17)12-22-19(25)24-20-23-15(2)18(27-20)7-6-16-8-10-21-11-9-16/h8-11,14,17H,3-5,12-13H2,1-2H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyJREFRLFRXGNNSQ-AWEZNQCLSA-N
XLogP3.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615757) is 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NC[C@H](C)OCC2CCC2)sc1C#Cc1ccncc1.
What is the InChIKey of 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is JREFRLFRXGNNSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14(26-13-17-4-3-5-17)12-22-19(25)24-20-23-15(2)18(27-20)7-6-16-8-10-21-11-9-16/h8-11,14,17H,3-5,12-13H2,1-2H3,(H2,22,23,24,25)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 384.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).