N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide

C30H33ClN6O5S — CID 139991575

IUPACN-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide
SMILESCC(=O)NCCNC(=O)C1CN(c2cccc3nc(C)cn23)CCN1C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C30H33ClN6O5S/c1-20-18-37-27(34-20)4-3-5-28(37)35-13-14-36(26(19-35)30(40)33-12-11-32-21(2)38)29(39)10-15-43(41,42)25-9-7-22-16-24(31)8-6-23(22)17-25/h3-9,16-18,26H,10-15,19H2,1-2H3,(H,32,38)(H,33,40)
InChIKeyMYAZUJHTWQQRNY-UHFFFAOYSA-N
MW625.15 g/mol
LogP2.58
Rot. Bonds9

About N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide

N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide (PubChem CID 139991575) has the molecular formula C30H33ClN6O5S and a molecular weight of 625.15 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide
PubChem CID139991575
Molecular FormulaC30H33ClN6O5S
Molecular Weight625.15 g/mol
Exact Mass624.19
IUPAC NameN-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide
SMILESCC(=O)NCCNC(=O)C1CN(c2cccc3nc(C)cn23)CCN1C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C30H33ClN6O5S/c1-20-18-37-27(34-20)4-3-5-28(37)35-13-14-36(26(19-35)30(40)33-12-11-32-21(2)38)29(39)10-15-43(41,42)25-9-7-22-16-24(31)8-6-23(22)17-25/h3-9,16-18,26H,10-15,19H2,1-2H3,(H,32,38)(H,33,40)
InChIKeyMYAZUJHTWQQRNY-UHFFFAOYSA-N
XLogP2.58
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.15
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)propanoyl)piperidin-4-yl)-5-methyl-1H-imidazo[1,5-c]imidazol-3(2H)-one
CID 9935746
[5-4-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}piperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanol
CID 10391715
1-(4-(H-imidazo[1,2-a]pyridin-3-yl)piperidin-1-yl)-3-(6-chloronaphthalen-2-ylsulfonyl)propan-1-one
CID 24882178
3-(1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}piperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 24882254
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one
CID 44450537
1-[4-(3-Aminoimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
CID 44450551
N-[5-[4-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]acetamide
CID 44450552
3-[(6-Chloro-2-naphthalenyl)sulfonyl]-1-(4-imidazo[1,2-a]pyridin-5-yl-1-piperazinyl)-1-propanone
CID 44450553
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
CID 44450559
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-(3-nitroimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one
CID 44450560
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)propan-1-one
CID 44450561
3-(6-chloronaphthalen-2-yl)sulfonyl-N-(1-imidazo[1,2-a]pyridin-5-ylpiperidin-4-yl)-N-methylpropanamide
CID 44450562

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide (CID 139991575) is N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide is CC(=O)NCCNC(=O)C1CN(c2cccc3nc(C)cn23)CCN1C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide?
The InChIKey is MYAZUJHTWQQRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O5S/c1-20-18-37-27(34-20)4-3-5-28(37)35-13-14-36(26(19-35)30(40)33-12-11-32-21(2)38)29(39)10-15-43(41,42)25-9-7-22-16-24(31)8-6-23(22)17-25/h3-9,16-18,26H,10-15,19H2,1-2H3,(H,32,38)(H,33,40).
What are the key properties of N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide?
N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide has a molecular weight of 625.15 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazine-2-carboxamide is sourced from PubChem (CID 139991575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).