1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

C15H18N6O2S — CID 53498310

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCc1nnc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)s1
InChIInChI=1S/C15H18N6O2S/c1-10-19-20-15(24-10)18-14(23)17-8-11-2-4-12(5-3-11)21-7-6-16-13(22)9-21/h2-5H,6-9H2,1H3,(H,16,22)(H2,17,18,20,23)
InChIKeyZHDZABPCXKZAEH-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.10
Rot. Bonds4

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (PubChem CID 53498310) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
PubChem CID53498310
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESCc1nnc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)s1
InChIInChI=1S/C15H18N6O2S/c1-10-19-20-15(24-10)18-14(23)17-8-11-2-4-12(5-3-11)21-7-6-16-13(22)9-21/h2-5H,6-9H2,1H3,(H,16,22)(H2,17,18,20,23)
InChIKeyZHDZABPCXKZAEH-UHFFFAOYSA-N
XLogP1.10
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
2-tert-butyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 47724081
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 53498401
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55681366
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 55681282

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (CID 53498310) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is Cc1nnc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The InChIKey is ZHDZABPCXKZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-10-19-20-15(24-10)18-14(23)17-8-11-2-4-12(5-3-11)21-7-6-16-13(22)9-21/h2-5H,6-9H2,1H3,(H,16,22)(H2,17,18,20,23).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea has a molecular weight of 346.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 53498310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).