N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide

C22H31N5O4S — CID 3893820

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(OCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)(C)C)s3)CC2)cc1
InChIInChI=1S/C22H31N5O4S/c1-22(2,3)20-24-25-21(32-20)23-18(28)9-10-19(29)27-13-11-26(12-14-27)15-31-17-7-5-16(30-4)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,25,28)
InChIKeySMQZBVYPLWTCDM-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.74
Rot. Bonds8

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 3893820) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID3893820
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(OCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)(C)C)s3)CC2)cc1
InChIInChI=1S/C22H31N5O4S/c1-22(2,3)20-24-25-21(32-20)23-18(28)9-10-19(29)27-13-11-26(12-14-27)15-31-17-7-5-16(30-4)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,25,28)
InChIKeySMQZBVYPLWTCDM-UHFFFAOYSA-N
XLogP2.74
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
CID 4273533
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1384245
4-(4-ethylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 940949
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-(2-phenylethyl)butanediamide
CID 2005532
2-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 690614
tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate
CID 95752650
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46971924
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369838
N-(2,3-dihydro-1H-inden-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 75277364
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 35271464

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide (CID 3893820) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide is COc1ccc(OCN2CCN(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-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is SMQZBVYPLWTCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-22(2,3)20-24-25-21(32-20)23-18(28)9-10-19(29)27-13-11-26(12-14-27)15-31-17-7-5-16(30-4)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,25,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 461.59 g/mol, XLogP of 2.74, 8 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-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3893820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).