1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea

C20H22N4O4S2 — CID 87230448

IUPAC1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(S(=O)(=O)c3ccncc3)s2)c(OCC(C)C)c1
InChIInChI=1S/C20H22N4O4S2/c1-13(2)12-28-17-10-14(3)4-5-16(17)23-19(25)24-20-22-11-18(29-20)30(26,27)15-6-8-21-9-7-15/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyZPHUBGRQLBOSIW-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea

1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea (PubChem CID 87230448) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
PubChem CID87230448
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(S(=O)(=O)c3ccncc3)s2)c(OCC(C)C)c1
InChIInChI=1S/C20H22N4O4S2/c1-13(2)12-28-17-10-14(3)4-5-16(17)23-19(25)24-20-22-11-18(29-20)30(26,27)15-6-8-21-9-7-15/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyZPHUBGRQLBOSIW-UHFFFAOYSA-N
XLogP4.36
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-1,3-thiazol-2-yl)-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87231239
1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87230546
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea
CID 87230770
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
CID 87230670
N-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87230009
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87231672
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-[(1-methyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea;1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87418858
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1H-imidazole-5-carboxylic acid;2-[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-1,3-oxazole-4-carboxylic acid
CID 158214262
N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-methyl-2-(2-methylpropoxy)phenyl]oxamide
CID 87230669

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea (CID 87230448) is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2ncc(S(=O)(=O)c3ccncc3)s2)c(OCC(C)C)c1.
What is the InChIKey of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea?
The InChIKey is ZPHUBGRQLBOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13(2)12-28-17-10-14(3)4-5-16(17)23-19(25)24-20-22-11-18(29-20)30(26,27)15-6-8-21-9-7-15/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea?
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea has a molecular weight of 446.55 g/mol, XLogP of 4.36, 7 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-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87230448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).