N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C18H20ClN5O2S — CID 16576232

IUPACN-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C18H20ClN5O2S/c19-13-3-5-14(6-4-13)20-16(25)17-22-21-15(27-17)11-23-7-9-24(10-8-23)18(26)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,20,25)
InChIKeyNBVOMRCQMZLJOL-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.50
Rot. Bonds5

About N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 16576232) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID16576232
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC NameN-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C18H20ClN5O2S/c19-13-3-5-14(6-4-13)20-16(25)17-22-21-15(27-17)11-23-7-9-24(10-8-23)18(26)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,20,25)
InChIKeyNBVOMRCQMZLJOL-UHFFFAOYSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18137854
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
N-(4-chlorophenyl)-4-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147556
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809366

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 16576232) is N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc(CN2CCN(C(=O)C3CC3)CC2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NBVOMRCQMZLJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c19-13-3-5-14(6-4-13)20-16(25)17-22-21-15(27-17)11-23-7-9-24(10-8-23)18(26)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,20,25).
What are the key properties of N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 16576232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).