4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H19ClF3N5O5S2 — CID 2014177

IUPAC4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C18H19ClF3N5O5S2/c1-32-12-3-2-11(19)10-13(12)34(30,31)27-8-6-26(7-9-27)15(29)5-4-14(28)23-17-25-24-16(33-17)18(20,21)22/h2-3,10H,4-9H2,1H3,(H,23,25,28)
InChIKeyRMQIIDYMVPTWIL-UHFFFAOYSA-N
MW541.96 g/mol
LogP2.47
Rot. Bonds7

About 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2014177) has the molecular formula C18H19ClF3N5O5S2 and a molecular weight of 541.96 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2014177
Molecular FormulaC18H19ClF3N5O5S2
Molecular Weight541.96 g/mol
Exact Mass541.05
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C18H19ClF3N5O5S2/c1-32-12-3-2-11(19)10-13(12)34(30,31)27-8-6-26(7-9-27)15(29)5-4-14(28)23-17-25-24-16(33-17)18(20,21)22/h2-3,10H,4-9H2,1H3,(H,23,25,28)
InChIKeyRMQIIDYMVPTWIL-UHFFFAOYSA-N
XLogP2.47
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.96
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3887994
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4616513
N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanamide
CID 4872315
4-(4-((4-chlorophenoxy)methyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1402582
4-[4-[(4-chlorophenoxy)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1622951
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1623710
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 3523365
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 3593770
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 3787698
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
CID 4266242
4-(4-((4-chlorophenoxy)methyl)piperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 4427435
4-(4-((4-chlorophenoxy)methyl)piperazin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4917507

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2014177) is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RMQIIDYMVPTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O5S2/c1-32-12-3-2-11(19)10-13(12)34(30,31)27-8-6-26(7-9-27)15(29)5-4-14(28)23-17-25-24-16(33-17)18(20,21)22/h2-3,10H,4-9H2,1H3,(H,23,25,28).
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 541.96 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2014177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).