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

C21H29N5O5S2 — CID 3523365

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)(C)C)s3)CC2)cc1
InChIInChI=1S/C21H29N5O5S2/c1-21(2,3)19-23-24-20(32-19)22-17(27)9-10-18(28)25-11-13-26(14-12-25)33(29,30)16-7-5-15(31-4)6-8-16/h5-8H,9-14H2,1-4H3,(H,22,24,27)
InChIKeyPVRXSCYGXULOKM-UHFFFAOYSA-N
MW495.63 g/mol
LogP2.10
Rot. Bonds7

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 3523365) has the molecular formula C21H29N5O5S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID3523365
Molecular FormulaC21H29N5O5S2
Molecular Weight495.63 g/mol
Exact Mass495.16
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)(C)C)s3)CC2)cc1
InChIInChI=1S/C21H29N5O5S2/c1-21(2,3)19-23-24-20(32-19)22-17(27)9-10-18(28)25-11-13-26(14-12-25)33(29,30)16-7-5-15(31-4)6-8-16/h5-8H,9-14H2,1-4H3,(H,22,24,27)
InChIKeyPVRXSCYGXULOKM-UHFFFAOYSA-N
XLogP2.10
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.10
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-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 3523365) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)(C)C)s3)CC2)cc1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is PVRXSCYGXULOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S2/c1-21(2,3)19-23-24-20(32-19)22-17(27)9-10-18(28)25-11-13-26(14-12-25)33(29,30)16-7-5-15(31-4)6-8-16/h5-8H,9-14H2,1-4H3,(H,22,24,27).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 495.63 g/mol, XLogP of 2.10, 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-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3523365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).