N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide

C24H28N4O2S — CID 99179828

IUPACN-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)23(30)25-18-8-6-7-17(15-18)22(29)28-13-11-27(12-14-28)16-21-26-19-9-4-5-10-20(19)31-21/h4-10,15H,11-14,16H2,1-3H3,(H,25,30)
InChIKeyBDNGURJUPZNLMD-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.24
Rot. Bonds4

About N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide

N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 99179828) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
PubChem CID99179828
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)23(30)25-18-8-6-7-17(15-18)22(29)28-13-11-27(12-14-28)16-21-26-19-9-4-5-10-20(19)31-21/h4-10,15H,11-14,16H2,1-3H3,(H,25,30)
InChIKeyBDNGURJUPZNLMD-UHFFFAOYSA-N
XLogP4.24
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
2,2-dimethyl-N-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 30535421
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
N-[3-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 46558159
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide (CID 99179828) is N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is BDNGURJUPZNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-24(2,3)23(30)25-18-8-6-7-17(15-18)22(29)28-13-11-27(12-14-28)16-21-26-19-9-4-5-10-20(19)31-21/h4-10,15H,11-14,16H2,1-3H3,(H,25,30).
What are the key properties of N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 436.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 99179828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).