1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

C19H22N6OS — CID 72876865

IUPAC1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1nc(-c2ccc(NC(=O)NCCc3nc4c(s3)CCCC4)cc2)n[nH]1
InChIInChI=1S/C19H22N6OS/c1-12-21-18(25-24-12)13-6-8-14(9-7-13)22-19(26)20-11-10-17-23-15-4-2-3-5-16(15)27-17/h6-9H,2-5,10-11H2,1H3,(H2,20,22,26)(H,21,24,25)
InChIKeyLMNKTAXMMLYBBI-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (PubChem CID 72876865) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
PubChem CID72876865
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1nc(-c2ccc(NC(=O)NCCc3nc4c(s3)CCCC4)cc2)n[nH]1
InChIInChI=1S/C19H22N6OS/c1-12-21-18(25-24-12)13-6-8-14(9-7-13)22-19(26)20-11-10-17-23-15-4-2-3-5-16(15)27-17/h6-9H,2-5,10-11H2,1H3,(H2,20,22,26)(H,21,24,25)
InChIKeyLMNKTAXMMLYBBI-UHFFFAOYSA-N
XLogP3.48
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea with MolForge

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Related Compounds

1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-[2-(dimethylamino)-6-methyl-3-pyridinyl]urea
CID 138028016
(3R)-1-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125166749
1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 72888331
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 118779170
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3-methyltriazol-4-yl)urea
CID 138025249
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 118764908
N-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388631
1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 72872016
1-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
CID 119311512
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 75437346
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)urea
CID 138054203
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-(6-methoxypyridazin-3-yl)benzamide
CID 121499708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (CID 72876865) is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is Cc1nc(-c2ccc(NC(=O)NCCc3nc4c(s3)CCCC4)cc2)n[nH]1.
What is the InChIKey of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The InChIKey is LMNKTAXMMLYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-12-21-18(25-24-12)13-6-8-14(9-7-13)22-19(26)20-11-10-17-23-15-4-2-3-5-16(15)27-17/h6-9H,2-5,10-11H2,1H3,(H2,20,22,26)(H,21,24,25).
What are the key properties of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea has a molecular weight of 382.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is sourced from PubChem (CID 72876865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).