N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C25H26N6O3S — CID 157100694

IUPACN-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C25H26N6O3S/c1-17-7-8-19(21(15-17)34-24-27-20-5-3-4-6-22(20)35-24)16-29-11-13-30(14-12-29)25(33)31-10-9-23(28-31)26-18(2)32/h3-10,15H,11-14,16H2,1-2H3,(H,26,28,32)
InChIKeyHOIBHHIRBMHHIN-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.34
Rot. Bonds5

About N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 157100694) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID157100694
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C25H26N6O3S/c1-17-7-8-19(21(15-17)34-24-27-20-5-3-4-6-22(20)35-24)16-29-11-13-30(14-12-29)25(33)31-10-9-23(28-31)26-18(2)32/h3-10,15H,11-14,16H2,1-2H3,(H,26,28,32)
InChIKeyHOIBHHIRBMHHIN-UHFFFAOYSA-N
XLogP4.34
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 157100694) is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is HOIBHHIRBMHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-17-7-8-19(21(15-17)34-24-27-20-5-3-4-6-22(20)35-24)16-29-11-13-30(14-12-29)25(33)31-10-9-23(28-31)26-18(2)32/h3-10,15H,11-14,16H2,1-2H3,(H,26,28,32).
What are the key properties of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 490.59 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 157100694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).