N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide

C21H30N4O3S — CID 112832526

IUPACN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(-n2cc(C)cn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-23(5-2)11-12-24(20-10-13-29(27,28)16-20)21(26)18-6-8-19(9-7-18)25-15-17(3)14-22-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3
InChIKeyBFIXVLXSGRJARG-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.15
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide

N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide (PubChem CID 112832526) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
PubChem CID112832526
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(-n2cc(C)cn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-23(5-2)11-12-24(20-10-13-29(27,28)16-20)21(26)18-6-8-19(9-7-18)25-15-17(3)14-22-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3
InChIKeyBFIXVLXSGRJARG-UHFFFAOYSA-N
XLogP2.15
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 112830628
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide (CID 112832526) is N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(-n2cc(C)cn2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The InChIKey is BFIXVLXSGRJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-23(5-2)11-12-24(20-10-13-29(27,28)16-20)21(26)18-6-8-19(9-7-18)25-15-17(3)14-22-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide?
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide has a molecular weight of 418.56 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 112832526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).