N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C21H28ClN5O5S2 — CID 3787698

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C21H28ClN5O5S2/c1-21(2,3)19-24-25-20(33-19)23-17(28)7-8-18(29)26-9-11-27(12-10-26)34(30,31)16-13-14(22)5-6-15(16)32-4/h5-6,13H,7-12H2,1-4H3,(H,23,25,28)
InChIKeyRSUXEQVKHPMYDS-UHFFFAOYSA-N
MW530.07 g/mol
LogP2.75
Rot. Bonds7

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 3787698) has the molecular formula C21H28ClN5O5S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID3787698
Molecular FormulaC21H28ClN5O5S2
Molecular Weight530.07 g/mol
Exact Mass529.12
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C21H28ClN5O5S2/c1-21(2,3)19-24-25-20(33-19)23-17(28)7-8-18(29)26-9-11-27(12-10-26)34(30,31)16-13-14(22)5-6-15(16)32-4/h5-6,13H,7-12H2,1-4H3,(H,23,25,28)
InChIKeyRSUXEQVKHPMYDS-UHFFFAOYSA-N
XLogP2.75
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 3787698) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)(C)C)s2)CC1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is RSUXEQVKHPMYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O5S2/c1-21(2,3)19-24-25-20(33-19)23-17(28)7-8-18(29)26-9-11-27(12-10-26)34(30,31)16-13-14(22)5-6-15(16)32-4/h5-6,13H,7-12H2,1-4H3,(H,23,25,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 530.07 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3787698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).