N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C19H25ClN4O2S+2 — CID 8002127

IUPACN-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H23ClN4O2S/c20-17-7-6-16(27-17)13-23-8-10-24(11-9-23)14-18(25)22-19(26)21-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H2,21,22,25,26)/p+2
InChIKeyHFWVTINBYVCLDR-UHFFFAOYSA-P
MW408.96 g/mol
LogP-0.29
Rot. Bonds6

About N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8002127) has the molecular formula C19H25ClN4O2S+2 and a molecular weight of 408.96 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8002127
Molecular FormulaC19H25ClN4O2S+2
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC NameN-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H23ClN4O2S/c20-17-7-6-16(27-17)13-23-8-10-24(11-9-23)14-18(25)22-19(26)21-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H2,21,22,25,26)/p+2
InChIKeyHFWVTINBYVCLDR-UHFFFAOYSA-P
XLogP-0.29
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8002127) is N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HFWVTINBYVCLDR-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23ClN4O2S/c20-17-7-6-16(27-17)13-23-8-10-24(11-9-23)14-18(25)22-19(26)21-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H2,21,22,25,26)/p+2.
What are the key properties of N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 408.96 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8002127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).