N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C19H22ClN3O2S — CID 19630279

IUPACN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)10-17(24)22-14-5-7-15(8-6-14)26-12-18(25)23-16-9-4-13(20)11-21-16/h4-9,11H,10,12H2,1-3H3,(H,22,24)(H,21,23,25)
InChIKeyIHSGEKILFZESDJ-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.84
Rot. Bonds6

About N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 19630279) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID19630279
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)10-17(24)22-14-5-7-15(8-6-14)26-12-18(25)23-16-9-4-13(20)11-21-16/h4-9,11H,10,12H2,1-3H3,(H,22,24)(H,21,23,25)
InChIKeyIHSGEKILFZESDJ-UHFFFAOYSA-N
XLogP4.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
N-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778282
N-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778284
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775889
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19631271
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22775886
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23095262
6-[[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784941
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22778750
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 1325893
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 19630279) is N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is IHSGEKILFZESDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-19(2,3)10-17(24)22-14-5-7-15(8-6-14)26-12-18(25)23-16-9-4-13(20)11-21-16/h4-9,11H,10,12H2,1-3H3,(H,22,24)(H,21,23,25).
What are the key properties of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 391.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19630279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).