1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea

C21H31N5O4S2 — CID 87231672

IUPAC1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)c(OCC(C)C)c1
InChIInChI=1S/C21H31N5O4S2/c1-15(2)13-30-19-11-16(3)5-6-18(19)23-20(27)24-21-22-17(14-31-21)12-25-7-9-26(10-8-25)32(4,28)29/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H2,22,23,24,27)
InChIKeyXQGYKNGITWNWBC-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.21
Rot. Bonds8

About 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea

1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87231672) has the molecular formula C21H31N5O4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID87231672
Molecular FormulaC21H31N5O4S2
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)c(OCC(C)C)c1
InChIInChI=1S/C21H31N5O4S2/c1-15(2)13-30-19-11-16(3)5-6-18(19)23-20(27)24-21-22-17(14-31-21)12-25-7-9-26(10-8-25)32(4,28)29/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H2,22,23,24,27)
InChIKeyXQGYKNGITWNWBC-UHFFFAOYSA-N
XLogP3.21
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
N-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-methyl-2-(2-methylpropoxy)phenyl]oxamide
CID 87230669
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea
CID 87230770
1-(5-chloro-1,3-thiazol-2-yl)-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87231239
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
CID 87230448
1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
CID 87230670
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732935
2-amino-2-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 120669325
N-(2-methoxy-4-methylphenyl)-2-[2-[(3-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567570

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea (CID 87231672) is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(CN3CCN(S(C)(=O)=O)CC3)cs2)c(OCC(C)C)c1.
What is the InChIKey of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is XQGYKNGITWNWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S2/c1-15(2)13-30-19-11-16(3)5-6-18(19)23-20(27)24-21-22-17(14-31-21)12-25-7-9-26(10-8-25)32(4,28)29/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H2,22,23,24,27).
What are the key properties of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea?
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 481.64 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87231672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).