N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide

C21H26N4O4S2 — CID 31633631

IUPACN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@H]3CCOc4ccccc43)nc2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(27,28)16-6-7-21(22-14-16)30-15-20(26)23-18-8-13-29-19-5-3-2-4-17(18)19/h2-7,14,18H,8-13,15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyRRESDGANTXJHMF-GOSISDBHSA-N
MW462.60 g/mol
LogP1.75
Rot. Bonds6

About N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 31633631) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID31633631
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@H]3CCOc4ccccc43)nc2)CC1
InChIInChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(27,28)16-6-7-21(22-14-16)30-15-20(26)23-18-8-13-29-19-5-3-2-4-17(18)19/h2-7,14,18H,8-13,15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyRRESDGANTXJHMF-GOSISDBHSA-N
XLogP1.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 7593969
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9245623
2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17429900
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 17412610
N-(6-methylheptan-2-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 43033135
N-(cyclopentylcarbamoyl)-3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 24668359
2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55373450
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17421944
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 8877841
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide (CID 31633631) is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide is CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@H]3CCOc4ccccc43)nc2)CC1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is RRESDGANTXJHMF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-24-9-11-25(12-10-24)31(27,28)16-6-7-21(22-14-16)30-15-20(26)23-18-8-13-29-19-5-3-2-4-17(18)19/h2-7,14,18H,8-13,15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 462.60 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 31633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).