1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea

C21H21N5O2S — CID 59615707

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2ncccc2c1
InChIInChI=1S/C21H21N5O2S/c1-14-18(7-6-16-11-17-3-2-8-22-19(17)24-12-16)29-21(25-14)26-20(27)23-9-10-28-13-15-4-5-15/h2-3,8,11-12,15H,4-5,9-10,13H2,1H3,(H2,23,25,26,27)
InChIKeyDLKRAGMIZODNTH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.34
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea (PubChem CID 59615707) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea
PubChem CID59615707
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2ncccc2c1
InChIInChI=1S/C21H21N5O2S/c1-14-18(7-6-16-11-17-3-2-8-22-19(17)24-12-16)29-21(25-14)26-20(27)23-9-10-28-13-15-4-5-15/h2-3,8,11-12,15H,4-5,9-10,13H2,1H3,(H2,23,25,26,27)
InChIKeyDLKRAGMIZODNTH-UHFFFAOYSA-N
XLogP3.34
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea (CID 59615707) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2ncccc2c1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea?
The InChIKey is DLKRAGMIZODNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-18(7-6-16-11-17-3-2-8-22-19(17)24-12-16)29-21(25-14)26-20(27)23-9-10-28-13-15-4-5-15/h2-3,8,11-12,15H,4-5,9-10,13H2,1H3,(H2,23,25,26,27).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea has a molecular weight of 407.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).