1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

C27H37N3O3S — CID 143561646

IUPAC1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(=O)N1CCN(S(=O)c2ccc(CC3CC3)cc2)CC1.CC(C)c1ccc(CNC=O)cc1
InChIInChI=1S/C16H22N2O2S.C11H15NO/c1-13(19)17-8-10-18(11-9-17)21(20)16-6-4-15(5-7-16)12-14-2-3-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,14H,2-3,8-12H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyXJWNNIBYMQDKGO-UHFFFAOYSA-N
MW483.68 g/mol
LogP3.88
Rot. Bonds8

About 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561646) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound Name1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID143561646
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(=O)N1CCN(S(=O)c2ccc(CC3CC3)cc2)CC1.CC(C)c1ccc(CNC=O)cc1
InChIInChI=1S/C16H22N2O2S.C11H15NO/c1-13(19)17-8-10-18(11-9-17)21(20)16-6-4-15(5-7-16)12-14-2-3-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,14H,2-3,8-12H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyXJWNNIBYMQDKGO-UHFFFAOYSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The IUPAC name of 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561646) is 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.
What is the SMILES notation for 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The canonical SMILES for 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(=O)N1CCN(S(=O)c2ccc(CC3CC3)cc2)CC1.CC(C)c1ccc(CNC=O)cc1.
What is the InChIKey of 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The InChIKey is XJWNNIBYMQDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S.C11H15NO/c1-13(19)17-8-10-18(11-9-17)21(20)16-6-4-15(5-7-16)12-14-2-3-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,14H,2-3,8-12H2,1H3;3-6,8-9H,7H2,1-2H3,(H,12,13).
What are the key properties of 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 483.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).