1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

C18H23N7OS — CID 39754189

IUPAC1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccccc1-c1nnc(NC(=O)N[C@H](CC(C)C)c2ncnn2C)s1
InChIInChI=1S/C18H23N7OS/c1-11(2)9-14(15-19-10-20-25(15)4)21-17(26)22-18-24-23-16(27-18)13-8-6-5-7-12(13)3/h5-8,10-11,14H,9H2,1-4H3,(H2,21,22,24,26)/t14-/m1/s1
InChIKeyLTKPALDCXRNPPC-CQSZACIVSA-N
MW385.50 g/mol
LogP3.55
Rot. Bonds6

About 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 39754189) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID39754189
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccccc1-c1nnc(NC(=O)N[C@H](CC(C)C)c2ncnn2C)s1
InChIInChI=1S/C18H23N7OS/c1-11(2)9-14(15-19-10-20-25(15)4)21-17(26)22-18-24-23-16(27-18)13-8-6-5-7-12(13)3/h5-8,10-11,14H,9H2,1-4H3,(H2,21,22,24,26)/t14-/m1/s1
InChIKeyLTKPALDCXRNPPC-CQSZACIVSA-N
XLogP3.55
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide
CID 50972141
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7090631
2-amino-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-thiazole-5-carboxamide
CID 122560144
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 18524386
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-thiophen-3-ylacetamide
CID 125447617
N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 70728800
methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
2-indol-1-yl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
CID 91830303
5-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-oxazole-4-carboxamide
CID 122568494
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
1-methyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 95122495
4-hydroxy-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-phenylpiperidine-1-carboxamide
CID 125448737

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea (CID 39754189) is 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea is Cc1ccccc1-c1nnc(NC(=O)N[C@H](CC(C)C)c2ncnn2C)s1.
What is the InChIKey of 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LTKPALDCXRNPPC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-11(2)9-14(15-19-10-20-25(15)4)21-17(26)22-18-24-23-16(27-18)13-8-6-5-7-12(13)3/h5-8,10-11,14H,9H2,1-4H3,(H2,21,22,24,26)/t14-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 385.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 39754189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).