N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide

C18H26N6O2S — CID 42949652

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(CC(=O)Nc2cccc3nsnc23)CC1
InChIInChI=1S/C18H26N6O2S/c1-3-13(2)19-16(25)11-23-7-9-24(10-8-23)12-17(26)20-14-5-4-6-15-18(14)22-27-21-15/h4-6,13H,3,7-12H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyRVPRJWGJAUTTDZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.16
Rot. Bonds7

About N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 42949652) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID42949652
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(CC(=O)Nc2cccc3nsnc23)CC1
InChIInChI=1S/C18H26N6O2S/c1-3-13(2)19-16(25)11-23-7-9-24(10-8-23)12-17(26)20-14-5-4-6-15-18(14)22-27-21-15/h4-6,13H,3,7-12H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyRVPRJWGJAUTTDZ-UHFFFAOYSA-N
XLogP1.16
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17149004
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methylpiperidin-1-yl)acetamide
CID 51170643
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
2-(3-aminoazetidin-1-yl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 65249909
2-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 9434323
methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46604969
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 46801206
N-(2,1,3-benzothiadiazol-4-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 4844877
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 55565889

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 42949652) is N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(CC(=O)Nc2cccc3nsnc23)CC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is RVPRJWGJAUTTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-3-13(2)19-16(25)11-23-7-9-24(10-8-23)12-17(26)20-14-5-4-6-15-18(14)22-27-21-15/h4-6,13H,3,7-12H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 42949652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).