N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide

C21H25N3O2S2 — CID 71895900

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)Nc2cccc(C3SCCS3)c2)CC1
InChIInChI=1S/C21H25N3O2S2/c1-26-19-8-3-2-7-18(19)23-9-11-24(12-10-23)21(25)22-17-6-4-5-16(15-17)20-27-13-14-28-20/h2-8,15,20H,9-14H2,1H3,(H,22,25)
InChIKeyNJSRTSPVAZEWPB-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.53
Rot. Bonds4

About N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 71895900) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID71895900
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)Nc2cccc(C3SCCS3)c2)CC1
InChIInChI=1S/C21H25N3O2S2/c1-26-19-8-3-2-7-18(19)23-9-11-24(12-10-23)21(25)22-17-6-4-5-16(15-17)20-27-13-14-28-20/h2-8,15,20H,9-14H2,1H3,(H,22,25)
InChIKeyNJSRTSPVAZEWPB-UHFFFAOYSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-iodophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3347580
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17249760
N-(3-bromo-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 78874638
methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 55740855
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
4-(5-chloro-2-methoxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113441
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
N-(3-fluorophenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113113817
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
4-(2-methoxyphenyl)-N-prop-1-en-2-ylpiperazine-1-carboxamide
CID 108910374
N-(3-chloro-4-methoxyphenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696657

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide (CID 71895900) is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1N1CCN(C(=O)Nc2cccc(C3SCCS3)c2)CC1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is NJSRTSPVAZEWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-26-19-8-3-2-7-18(19)23-9-11-24(12-10-23)21(25)22-17-6-4-5-16(15-17)20-27-13-14-28-20/h2-8,15,20H,9-14H2,1H3,(H,22,25).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 71895900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).