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

C20H29N5O2S — CID 87230770

IUPAC1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CN3CCNCC3)s2)c(OCC(C)C)c1
InChIInChI=1S/C20H29N5O2S/c1-14(2)13-27-18-10-15(3)4-5-17(18)23-19(26)24-20-22-11-16(28-20)12-25-8-6-21-7-9-25/h4-5,10-11,14,21H,6-9,12-13H2,1-3H3,(H2,22,23,24,26)
InChIKeyPPKSTBMTPXIYOC-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.54
Rot. Bonds7

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

1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230770) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230770
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CN3CCNCC3)s2)c(OCC(C)C)c1
InChIInChI=1S/C20H29N5O2S/c1-14(2)13-27-18-10-15(3)4-5-17(18)23-19(26)24-20-22-11-16(28-20)12-25-8-6-21-7-9-25/h4-5,10-11,14,21H,6-9,12-13H2,1-3H3,(H2,22,23,24,26)
InChIKeyPPKSTBMTPXIYOC-UHFFFAOYSA-N
XLogP3.54
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
CID 87230670
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-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87231672
N-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 71308050
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
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
CID 87230448
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
N-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
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
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea (CID 87230770) is 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(CN3CCNCC3)s2)c(OCC(C)C)c1.
What is the InChIKey of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is PPKSTBMTPXIYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-14(2)13-27-18-10-15(3)4-5-17(18)23-19(26)24-20-22-11-16(28-20)12-25-8-6-21-7-9-25/h4-5,10-11,14,21H,6-9,12-13H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea?
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 403.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).