N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

C22H31N5O3S — CID 139008438

IUPACN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H31N5O3S/c28-22(24-21-9-11-23-27(21)20-10-17-31(29,30)18-20)26-14-5-13-25(15-16-26)12-4-8-19-6-2-1-3-7-19/h1-3,6-7,9,11,20H,4-5,8,10,12-18H2,(H,24,28)
InChIKeyLGRCSFWXRKZONV-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.42
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 139008438) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID139008438
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H31N5O3S/c28-22(24-21-9-11-23-27(21)20-10-17-31(29,30)18-20)26-14-5-13-25(15-16-26)12-4-8-19-6-2-1-3-7-19/h1-3,6-7,9,11,20H,4-5,8,10,12-18H2,(H,24,28)
InChIKeyLGRCSFWXRKZONV-UHFFFAOYSA-N
XLogP2.42
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 166342711
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 139008471
N-(2-cyclopentylpyrazol-3-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 72862145
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 167967168
2-methyl-N-[2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24790620
4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
CID 86800393
2-methoxy-2-phenyl-N-[2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl]acetamide
CID 45195177
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
CID 122556951
3-fluoro-N-[2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24791274
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 71993648

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide (CID 139008438) is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccnn1C1CCS(=O)(=O)C1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LGRCSFWXRKZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c28-22(24-21-9-11-23-27(21)20-10-17-31(29,30)18-20)26-14-5-13-25(15-16-26)12-4-8-19-6-2-1-3-7-19/h1-3,6-7,9,11,20H,4-5,8,10,12-18H2,(H,24,28).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 139008438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).