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

C19H22N4O2S — CID 59615748

IUPAC1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccncc1
InChIInChI=1S/C19H22N4O2S/c1-13(25-12-16-3-4-16)11-21-18(24)23-19-22-14(2)17(26-19)6-5-15-7-9-20-10-8-15/h7-10,13,16H,3-4,11-12H2,1-2H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyMUCBGWQDHLDMPA-ZDUSSCGKSA-N
MW370.48 g/mol
LogP3.18
Rot. Bonds6

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

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615748) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615748
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccncc1
InChIInChI=1S/C19H22N4O2S/c1-13(25-12-16-3-4-16)11-21-18(24)23-19-22-14(2)17(26-19)6-5-15-7-9-20-10-8-15/h7-10,13,16H,3-4,11-12H2,1-2H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyMUCBGWQDHLDMPA-ZDUSSCGKSA-N
XLogP3.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.18
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-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615748) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccncc1.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is MUCBGWQDHLDMPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13(25-12-16-3-4-16)11-21-18(24)23-19-22-14(2)17(26-19)6-5-15-7-9-20-10-8-15/h7-10,13,16H,3-4,11-12H2,1-2H3,(H2,21,22,23,24)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 370.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).