N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide

C22H30N4O5S — CID 43042301

IUPACN-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)18-13-19(26(25-18)15-10-12-32(29,30)14-15)24-20(27)9-11-23-21(28)16-7-5-6-8-17(16)31-4/h5-8,13,15H,9-12,14H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyLESPLHHYWLDLIJ-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.31
Rot. Bonds7

About N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide

N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide (PubChem CID 43042301) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
PubChem CID43042301
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC NameN-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)18-13-19(26(25-18)15-10-12-32(29,30)14-15)24-20(27)9-11-23-21(28)16-7-5-6-8-17(16)31-4/h5-8,13,15H,9-12,14H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyLESPLHHYWLDLIJ-UHFFFAOYSA-N
XLogP2.31
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288
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CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 33365211
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide (CID 43042301) is N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The InChIKey is LESPLHHYWLDLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-22(2,3)18-13-19(26(25-18)15-10-12-32(29,30)14-15)24-20(27)9-11-23-21(28)16-7-5-6-8-17(16)31-4/h5-8,13,15H,9-12,14H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide has a molecular weight of 462.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide is sourced from PubChem (CID 43042301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).