N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide

C21H27N5O4S — CID 53165395

IUPACN-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-20(27)23-16-4-6-17(7-5-16)31(29,30)25-12-8-15(9-13-25)18-14-19-21(28)22-10-3-11-26(19)24-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,22,28)(H,23,27)
InChIKeySYODMNAZEBUHQW-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.93
Rot. Bonds5

About N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide

N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 53165395) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide
PubChem CID53165395
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-20(27)23-16-4-6-17(7-5-16)31(29,30)25-12-8-15(9-13-25)18-14-19-21(28)22-10-3-11-26(19)24-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,22,28)(H,23,27)
InChIKeySYODMNAZEBUHQW-UHFFFAOYSA-N
XLogP1.93
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 153986
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CID 16122506
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CID 138756828
CID 138756828
CID 24895441
CID 24895441
CID 151104161
CID 151104161
CID 155513070
CID 155513070
CID 3243581
CID 3243581
CID 16327075
CID 16327075
CID 24895239
CID 24895239
CID 24895437
CID 24895437
CID 24895438
CID 24895438
CID 24895439
CID 24895439

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide (CID 53165395) is N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is SYODMNAZEBUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-2-20(27)23-16-4-6-17(7-5-16)31(29,30)25-12-8-15(9-13-25)18-14-19-21(28)22-10-3-11-26(19)24-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,22,28)(H,23,27).
What are the key properties of N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide?
N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 445.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)piperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 53165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).