1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea

C19H32N8OS — CID 70902006

IUPAC1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea
SMILESCCCC(CC)NC(=O)Nc1nnc(N2CCN(Cc3cnn(CC)c3)CC2)s1
InChIInChI=1S/C19H32N8OS/c1-4-7-16(5-2)21-17(28)22-18-23-24-19(29-18)26-10-8-25(9-11-26)13-15-12-20-27(6-3)14-15/h12,14,16H,4-11,13H2,1-3H3,(H2,21,22,23,28)
InChIKeyIOTBOKNXPGEYGO-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.78
Rot. Bonds9

About 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea

1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea (PubChem CID 70902006) has the molecular formula C19H32N8OS and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea.

Molecular Properties

Compound Name1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea
PubChem CID70902006
Molecular FormulaC19H32N8OS
Molecular Weight420.59 g/mol
Exact Mass420.24
IUPAC Name1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea
SMILESCCCC(CC)NC(=O)Nc1nnc(N2CCN(Cc3cnn(CC)c3)CC2)s1
InChIInChI=1S/C19H32N8OS/c1-4-7-16(5-2)21-17(28)22-18-23-24-19(29-18)26-10-8-25(9-11-26)13-15-12-20-27(6-3)14-15/h12,14,16H,4-11,13H2,1-3H3,(H2,21,22,23,28)
InChIKeyIOTBOKNXPGEYGO-UHFFFAOYSA-N
XLogP2.78
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 72043972
N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 121504876
N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 125138175
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 125138176
N-cyclopentyl-2-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 58430551
1-Cyclopentyl-3-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 68235282
1-Cyclopentyl-3-[5-[6-[(1-ethylpyrazol-4-yl)methyl-propylamino]hexan-3-yl]-1,3,4-thiadiazol-2-yl]urea
CID 91002590
N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
CID 91185066
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(1-isopropyl-1H-pyrazol-4-yl)methyl]urea
CID 46992349
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47314416
2-[3-(4-methylpyrazol-1-yl)butan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 72139726
2-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 72141879

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea?
The IUPAC name of 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea (CID 70902006) is 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea.
What is the SMILES notation for 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea?
The canonical SMILES for 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea is CCCC(CC)NC(=O)Nc1nnc(N2CCN(Cc3cnn(CC)c3)CC2)s1.
What is the InChIKey of 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea?
The InChIKey is IOTBOKNXPGEYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N8OS/c1-4-7-16(5-2)21-17(28)22-18-23-24-19(29-18)26-10-8-25(9-11-26)13-15-12-20-27(6-3)14-15/h12,14,16H,4-11,13H2,1-3H3,(H2,21,22,23,28).
What are the key properties of 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea?
1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea has a molecular weight of 420.59 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hexan-3-ylurea is sourced from PubChem (CID 70902006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).