N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide

C21H27N5O4S — CID 53165401

IUPACN-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-15(27)22-17-4-6-18(7-5-17)31(29,30)25-12-8-16(9-13-25)19-14-20-21(28)24(2)10-3-11-26(20)23-19/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,27)
InChIKeyPTISMOMMIDKMTG-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.89
Rot. Bonds4

About N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 53165401) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID53165401
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-15(27)22-17-4-6-18(7-5-17)31(29,30)25-12-8-16(9-13-25)19-14-20-21(28)24(2)10-3-11-26(20)23-19/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,27)
InChIKeyPTISMOMMIDKMTG-UHFFFAOYSA-N
XLogP1.89
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide (CID 53165401) is N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cc1.
What is the InChIKey of N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is PTISMOMMIDKMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-15(27)22-17-4-6-18(7-5-17)31(29,30)25-12-8-16(9-13-25)19-14-20-21(28)24(2)10-3-11-26(20)23-19/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,27).
What are the key properties of N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 53165401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).