N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide

C14H30N4OS — CID 174092933

IUPACN-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N(C)C(=O)N1CCN(CCN(C)[C@@H](C)S)CC1
InChIInChI=1S/C14H30N4OS/c1-12(2)16(5)14(19)18-10-8-17(9-11-18)7-6-15(4)13(3)20/h12-13,20H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyXLABVHNWYIQLDY-CYBMUJFWSA-N
MW302.49 g/mol
LogP1.27
Rot. Bonds5

About N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide

N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 174092933) has the molecular formula C14H30N4OS and a molecular weight of 302.49 g/mol. Its IUPAC name is N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID174092933
Molecular FormulaC14H30N4OS
Molecular Weight302.49 g/mol
Exact Mass302.21
IUPAC NameN-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)N(C)C(=O)N1CCN(CCN(C)[C@@H](C)S)CC1
InChIInChI=1S/C14H30N4OS/c1-12(2)16(5)14(19)18-10-8-17(9-11-18)7-6-15(4)13(3)20/h12-13,20H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyXLABVHNWYIQLDY-CYBMUJFWSA-N
XLogP1.27
TPSA30.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[methyl(propan-2-yl)amino]propyl]piperazin-1-yl]ethanone
CID 59289508
N-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 16791160
2-[4-[methyl(3-methylbutan-2-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61200830
2-[1-[methyl(propan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79609047
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
CID 79413725
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 97087177
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid
CID 107223923
N,2-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 146274345
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107028807
ethyl (2R)-2-[methyl(2-morpholin-4-ylethyl)amino]propanoate
CID 95623746
(4-bromo-2-hydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62890375
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 174092933) is N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)N(C)C(=O)N1CCN(CCN(C)[C@@H](C)S)CC1.
What is the InChIKey of N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is XLABVHNWYIQLDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H30N4OS/c1-12(2)16(5)14(19)18-10-8-17(9-11-18)7-6-15(4)13(3)20/h12-13,20H,6-11H2,1-5H3/t13-/m1/s1.
What are the key properties of N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 302.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[methyl-[(1R)-1-sulfanylethyl]amino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 174092933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).