4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide

C15H27N7O2S — CID 46883127

IUPAC4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide
SMILESCN(CCN)C(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1
InChIInChI=1S/C15H27N7O2S/c1-19(7-4-16)15(24)20-5-2-12(3-6-20)22(18)9-14(23)21-11-25-10-13(21)8-17/h12-13H,2-7,9-11,16,18H2,1H3/t13-/m1/s1
InChIKeyVJRRRPNLRFSOLG-CYBMUJFWSA-N
MW369.50 g/mol
LogP-0.94
Rot. Bonds5

About 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide

4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide (PubChem CID 46883127) has the molecular formula C15H27N7O2S and a molecular weight of 369.50 g/mol. Its IUPAC name is 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide
PubChem CID46883127
Molecular FormulaC15H27N7O2S
Molecular Weight369.50 g/mol
Exact Mass369.19
IUPAC Name4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide
SMILESCN(CCN)C(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1
InChIInChI=1S/C15H27N7O2S/c1-19(7-4-16)15(24)20-5-2-12(3-6-20)22(18)9-14(23)21-11-25-10-13(21)8-17/h12-13H,2-7,9-11,16,18H2,1H3/t13-/m1/s1
InChIKeyVJRRRPNLRFSOLG-CYBMUJFWSA-N
XLogP-0.94
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide (CID 46883127) is 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide is CN(CCN)C(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.
What is the InChIKey of 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is VJRRRPNLRFSOLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27N7O2S/c1-19(7-4-16)15(24)20-5-2-12(3-6-20)22(18)9-14(23)21-11-25-10-13(21)8-17/h12-13H,2-7,9-11,16,18H2,1H3/t13-/m1/s1.
What are the key properties of 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide?
4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 369.50 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-N-(2-aminoethyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 46883127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).