N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

C23H26N4O2S — CID 78777868

IUPACN-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-5-7-18(14-16)22(28)24-17(2)23(29)27-12-10-26(11-13-27)15-21-25-19-8-3-4-9-20(19)30-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,24,28)
InChIKeyPDRFMGWXHKCOMT-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.07
Rot. Bonds5

About N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 78777868) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID78777868
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-5-7-18(14-16)22(28)24-17(2)23(29)27-12-10-26(11-13-27)15-21-25-19-8-3-4-9-20(19)30-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,24,28)
InChIKeyPDRFMGWXHKCOMT-UHFFFAOYSA-N
XLogP3.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 9429445
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
N-[1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 42934405
N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 124669566
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[(2R)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31866245
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 99179828
N-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 86908237
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 78777868) is N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C)C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is PDRFMGWXHKCOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-6-5-7-18(14-16)22(28)24-17(2)23(29)27-12-10-26(11-13-27)15-21-25-19-8-3-4-9-20(19)30-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,24,28).
What are the key properties of N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 422.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 78777868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).