N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide

C18H22N4O4S — CID 51949005

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(-n2cccn2)cc1)NCCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(21-15-7-11-27(25,26)13-15)6-9-19-18(24)12-14-2-4-16(5-3-14)22-10-1-8-20-22/h1-5,8,10,15H,6-7,9,11-13H2,(H,19,24)(H,21,23)/t15-/m0/s1
InChIKeyFEEOKPUIXKGJCF-HNNXBMFYSA-N
MW390.47 g/mol
LogP0.22
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide (PubChem CID 51949005) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
PubChem CID51949005
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(-n2cccn2)cc1)NCCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(21-15-7-11-27(25,26)13-15)6-9-19-18(24)12-14-2-4-16(5-3-14)22-10-1-8-20-22/h1-5,8,10,15H,6-7,9,11-13H2,(H,19,24)(H,21,23)/t15-/m0/s1
InChIKeyFEEOKPUIXKGJCF-HNNXBMFYSA-N
XLogP0.22
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
CID 47056370
N-cyclopropyl-3-[(4-pyrazol-1-ylphenyl)methylamino]propanamide
CID 78978276
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-4-amine
CID 43778672
N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18137645
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide (CID 51949005) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide is O=C(Cc1ccc(-n2cccn2)cc1)NCCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide?
The InChIKey is FEEOKPUIXKGJCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-17(21-15-7-11-27(25,26)13-15)6-9-19-18(24)12-14-2-4-16(5-3-14)22-10-1-8-20-22/h1-5,8,10,15H,6-7,9,11-13H2,(H,19,24)(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide has a molecular weight of 390.47 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 51949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).