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

C36H45N13O8S4 — CID 87418858

IUPAC1-[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
SMILESCc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ncn[nH]3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3nnnn3C)s2)c(OCC(C)C)c1
InChIInChI=1S/C18H23N7O4S2.C18H22N6O4S2/c1-11(2)9-29-15-7-12(3)5-6-14(15)20-16(26)21-17-19-8-13(30-17)10-31(27,28)18-22-23-24-25(18)4;1-11(2)8-28-15-6-12(3)4-5-14(15)22-16(25)23-17-19-7-13(29-17)9-30(26,27)18-20-10-21-24-18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,26);4-7,10-11H,8-9H2,1-3H3,(H,20,21,24)(H2,19,22,23,25)
InChIKeyASOUAJPSCKSJIX-UHFFFAOYSA-N
MW916.11 g/mol
LogP5.85
Rot. Bonds16

About 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

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 (PubChem CID 87418858) has the molecular formula C36H45N13O8S4 and a molecular weight of 916.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87418858
Molecular FormulaC36H45N13O8S4
Molecular Weight916.11 g/mol
Exact Mass915.24
IUPAC Name1-[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
SMILESCc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ncn[nH]3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3nnnn3C)s2)c(OCC(C)C)c1
InChIInChI=1S/C18H23N7O4S2.C18H22N6O4S2/c1-11(2)9-29-15-7-12(3)5-6-14(15)20-16(26)21-17-19-8-13(30-17)10-31(27,28)18-22-23-24-25(18)4;1-11(2)8-28-15-6-12(3)4-5-14(15)22-16(25)23-17-19-7-13(29-17)9-30(26,27)18-20-10-21-24-18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,26);4-7,10-11H,8-9H2,1-3H3,(H,20,21,24)(H2,19,22,23,25)
InChIKeyASOUAJPSCKSJIX-UHFFFAOYSA-N
XLogP5.85
TPSA279.95 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.11
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
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-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
CID 87230670
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
CID 87230448
1-[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87230546
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-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-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87231672
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-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-yl]urea;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87417323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ncn[nH]3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3nnnn3C)s2)c(OCC(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ASOUAJPSCKSJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S2.C18H22N6O4S2/c1-11(2)9-29-15-7-12(3)5-6-14(15)20-16(26)21-17-19-8-13(30-17)10-31(27,28)18-22-23-24-25(18)4;1-11(2)8-28-15-6-12(3)4-5-14(15)22-16(25)23-17-19-7-13(29-17)9-30(26,27)18-20-10-21-24-18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,26);4-7,10-11H,8-9H2,1-3H3,(H,20,21,24)(H2,19,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 916.11 g/mol, XLogP of 5.85, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87418858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).