methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate

C18H29N3O2S — CID 97355649

IUPACmethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1
InChIInChI=1S/C18H29N3O2S/c1-15(2)24-17-8-5-4-7-16(17)21-13-11-20(12-14-21)10-6-9-19-18(22)23-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,19,22)
InChIKeyGYRFPSMKLWUZBI-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.06
Rot. Bonds7

About methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate

methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate (PubChem CID 97355649) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
PubChem CID97355649
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Namemethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1
InChIInChI=1S/C18H29N3O2S/c1-15(2)24-17-8-5-4-7-16(17)21-13-11-20(12-14-21)10-6-9-19-18(22)23-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,19,22)
InChIKeyGYRFPSMKLWUZBI-UHFFFAOYSA-N
XLogP3.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067142
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067112
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
CID 119393290
4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
CID 97355621
3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
CID 97355608
(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 90467592
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 55611498

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate (CID 97355649) is methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate is COC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1.
What is the InChIKey of methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate?
The InChIKey is GYRFPSMKLWUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15(2)24-17-8-5-4-7-16(17)21-13-11-20(12-14-21)10-6-9-19-18(22)23-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,19,22).
What are the key properties of methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate?
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate has a molecular weight of 351.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 97355649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).