N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide

C18H27N3O2S — CID 110812714

IUPACN-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13(2)19-18(23)21-11-9-20(10-12-21)17(22)15-5-7-16(8-6-15)24-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,19,23)
InChIKeyNTHXAGAEMNATIA-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.06
Rot. Bonds4

About N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide

N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide (PubChem CID 110812714) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
PubChem CID110812714
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13(2)19-18(23)21-11-9-20(10-12-21)17(22)15-5-7-16(8-6-15)24-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,19,23)
InChIKeyNTHXAGAEMNATIA-UHFFFAOYSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
[4-(methylamino)piperidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119563784
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide (CID 110812714) is N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1.
What is the InChIKey of N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide?
The InChIKey is NTHXAGAEMNATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)19-18(23)21-11-9-20(10-12-21)17(22)15-5-7-16(8-6-15)24-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,19,23).
What are the key properties of N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide?
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 110812714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).