1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid

C21H25N5O4S — CID 87230670

IUPAC1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)cn3C)s2)c(OCC(C)C)c1
InChIInChI=1S/C21H25N5O4S/c1-12(2)11-30-17-7-13(3)5-6-15(17)24-20(29)25-21-22-9-14(31-21)8-18-23-16(19(27)28)10-26(18)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,27,28)(H2,22,24,25,29)
InChIKeyBIRDVPAWUGCPFA-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.15
Rot. Bonds8

About 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid

1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid (PubChem CID 87230670) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
PubChem CID87230670
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)cn3C)s2)c(OCC(C)C)c1
InChIInChI=1S/C21H25N5O4S/c1-12(2)11-30-17-7-13(3)5-6-15(17)24-20(29)25-21-22-9-14(31-21)8-18-23-16(19(27)28)10-26(18)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,27,28)(H2,22,24,25,29)
InChIKeyBIRDVPAWUGCPFA-UHFFFAOYSA-N
XLogP4.15
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
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
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-methyl-2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazole-4-carboxamide
CID 87231359
1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87230546
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
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
2-[[2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 59732768
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87231672
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid (CID 87230670) is 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)cn3C)s2)c(OCC(C)C)c1.
What is the InChIKey of 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid?
The InChIKey is BIRDVPAWUGCPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-12(2)11-30-17-7-13(3)5-6-15(17)24-20(29)25-21-22-9-14(31-21)8-18-23-16(19(27)28)10-26(18)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,27,28)(H2,22,24,25,29).
What are the key properties of 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid?
1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 87230670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).