1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea

C22H23N5O2S — CID 59615711

IUPAC1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccc2nccnc2c1
InChIInChI=1S/C22H23N5O2S/c1-14(29-13-17-3-4-17)12-25-21(28)27-22-26-15(2)20(30-22)8-6-16-5-7-18-19(11-16)24-10-9-23-18/h5,7,9-11,14,17H,3-4,12-13H2,1-2H3,(H2,25,26,27,28)/t14-/m0/s1
InChIKeyWXALRXVPSCUYKG-AWEZNQCLSA-N
MW421.53 g/mol
LogP3.73
Rot. Bonds6

About 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615711) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615711
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccc2nccnc2c1
InChIInChI=1S/C22H23N5O2S/c1-14(29-13-17-3-4-17)12-25-21(28)27-22-26-15(2)20(30-22)8-6-16-5-7-18-19(11-16)24-10-9-23-18/h5,7,9-11,14,17H,3-4,12-13H2,1-2H3,(H2,25,26,27,28)/t14-/m0/s1
InChIKeyWXALRXVPSCUYKG-AWEZNQCLSA-N
XLogP3.73
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(5,6-dimethoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615766
1-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]-3-[(2S)-2-propoxypropyl]urea
CID 59615725
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-1-methylpyrazol-3-yl]urea
CID 58213382
1-[(2S)-2-hydroxypropyl]-3-[5-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615744
1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(3-ethylidene-6-methoxyhept-4-en-1-ynyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 91592460
1-[2-(cyclopropylmethoxy)ethyl]-3-(4-methyl-5-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 88996925
1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615739
ethyl 2-[2-(cyclopropylmethoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 86847229
methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
CID 97002797
1-[2-(cyclopropylmethoxy)ethyl]-3-[5-(5,6-dimethoxypyrazin-2-yl)-4-methyl-1,3-thiazol-2-yl]urea
CID 88996815
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875
N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide
CID 59615749

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615711) is 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccc2nccnc2c1.
What is the InChIKey of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is WXALRXVPSCUYKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14(29-13-17-3-4-17)12-25-21(28)27-22-26-15(2)20(30-22)8-6-16-5-7-18-19(11-16)24-10-9-23-18/h5,7,9-11,14,17H,3-4,12-13H2,1-2H3,(H2,25,26,27,28)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 421.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-quinoxalin-6-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).