N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide

C24H32FN5O3S — CID 3915892

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C24H32FN5O3S/c1-33-20-8-7-19(25)15-18(20)16-29-11-13-30(14-12-29)22(32)10-9-21(31)26-24-28-27-23(34-24)17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,26,28,31)
InChIKeyDVESCTLOTGLOEN-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.80
Rot. Bonds8

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 3915892) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID3915892
Molecular FormulaC24H32FN5O3S
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C24H32FN5O3S/c1-33-20-8-7-19(25)15-18(20)16-29-11-13-30(14-12-29)22(32)10-9-21(31)26-24-28-27-23(34-24)17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,26,28,31)
InChIKeyDVESCTLOTGLOEN-UHFFFAOYSA-N
XLogP3.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664549
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
4-(4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1384245
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 6469564
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 938952
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3833042

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide (CID 3915892) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide is COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is DVESCTLOTGLOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c1-33-20-8-7-19(25)15-18(20)16-29-11-13-30(14-12-29)22(32)10-9-21(31)26-24-28-27-23(34-24)17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,26,28,31).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 489.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3915892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).