N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide

C20H21N3O2S2 — CID 50801210

IUPACN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2cccs2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-25-15-8-6-14(7-9-15)21-17(24)13-27-19-18(16-5-4-12-26-16)22-20(23-19)10-2-3-11-20/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyPJYZDVGFPZFZQE-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.60
Rot. Bonds5

About N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide (PubChem CID 50801210) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
PubChem CID50801210
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2cccs2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-25-15-8-6-14(7-9-15)21-17(24)13-27-19-18(16-5-4-12-26-16)22-20(23-19)10-2-3-11-20/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyPJYZDVGFPZFZQE-UHFFFAOYSA-N
XLogP4.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801208
N-(2-methylphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801004
N-(3-ethylphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801081
2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22428609
2-[[2-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 18592489
N-cyclopentyl-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50800812
2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744627
tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 46507049
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043541
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide (CID 50801210) is N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2cccs2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide?
The InChIKey is PJYZDVGFPZFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-15-8-6-14(7-9-15)21-17(24)13-27-19-18(16-5-4-12-26-16)22-20(23-19)10-2-3-11-20/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24).
What are the key properties of N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 50801210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).