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

C19H24ClN5O3S — CID 1400993

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C)s2)CC1
InChIInChI=1S/C19H24ClN5O3S/c1-13-22-23-19(29-13)21-17(26)5-6-18(27)25-9-7-24(8-10-25)12-14-11-15(20)3-4-16(14)28-2/h3-4,11H,5-10,12H2,1-2H3,(H,21,23,26)
InChIKeyNTHVXJDPUYUSAA-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.57
Rot. Bonds7

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

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 1400993) has the molecular formula C19H24ClN5O3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID1400993
Molecular FormulaC19H24ClN5O3S
Molecular Weight437.95 g/mol
Exact Mass437.13
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C)s2)CC1
InChIInChI=1S/C19H24ClN5O3S/c1-13-22-23-19(29-13)21-17(26)5-6-18(27)25-9-7-24(8-10-25)12-14-11-15(20)3-4-16(14)28-2/h3-4,11H,5-10,12H2,1-2H3,(H,21,23,26)
InChIKeyNTHVXJDPUYUSAA-UHFFFAOYSA-N
XLogP2.57
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 1400993) is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is COc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C)s2)CC1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is NTHVXJDPUYUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3S/c1-13-22-23-19(29-13)21-17(26)5-6-18(27)25-9-7-24(8-10-25)12-14-11-15(20)3-4-16(14)28-2/h3-4,11H,5-10,12H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 437.95 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 1400993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).