1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

C16H18N4O3S — CID 59615744

IUPAC1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)O)nc2C)c1
InChIInChI=1S/C16H18N4O3S/c1-10(21)7-18-15(22)20-16-19-11(2)14(24-16)5-4-12-6-13(23-3)9-17-8-12/h6,8-10,21H,7H2,1-3H3,(H2,18,19,20,22)/t10-/m0/s1
InChIKeyZGMTUYIKNTZHNQ-JTQLQIEISA-N
MW346.41 g/mol
LogP1.76
Rot. Bonds4

About 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 59615744) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID59615744
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)O)nc2C)c1
InChIInChI=1S/C16H18N4O3S/c1-10(21)7-18-15(22)20-16-19-11(2)14(24-16)5-4-12-6-13(23-3)9-17-8-12/h6,8-10,21H,7H2,1-3H3,(H2,18,19,20,22)/t10-/m0/s1
InChIKeyZGMTUYIKNTZHNQ-JTQLQIEISA-N
XLogP1.76
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 59615744) is 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is COc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)O)nc2C)c1.
What is the InChIKey of 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is ZGMTUYIKNTZHNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(21)7-18-15(22)20-16-19-11(2)14(24-16)5-4-12-6-13(23-3)9-17-8-12/h6,8-10,21H,7H2,1-3H3,(H2,18,19,20,22)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 346.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).