(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C19H31N5O2S — CID 46883051

IUPAC(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CCC(C(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)CC1
InChIInChI=1S/C19H31N5O2S/c1-14-2-4-15(5-3-14)19(26)22-8-6-16(7-9-22)24(21)11-18(25)23-13-27-12-17(23)10-20/h14-17H,2-9,11-13,21H2,1H3/t14?,15?,17-/m1/s1
InChIKeyWIBSAQXTKHRVCN-VMBOVVBDSA-N
MW393.56 g/mol
LogP1.40
Rot. Bonds4

About (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 46883051) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID46883051
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CCC(C(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)CC1
InChIInChI=1S/C19H31N5O2S/c1-14-2-4-15(5-3-14)19(26)22-8-6-16(7-9-22)24(21)11-18(25)23-13-27-12-17(23)10-20/h14-17H,2-9,11-13,21H2,1H3/t14?,15?,17-/m1/s1
InChIKeyWIBSAQXTKHRVCN-VMBOVVBDSA-N
XLogP1.40
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10047982
3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
CID 10194749
2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 46188797
(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 46883046
3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 10288073
3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 10327506
[4-(aminomethyl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 81468169
3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
CID 18687642
cyclopropyl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60763903
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 109146216

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 46883051) is (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC1CCC(C(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)CC1.
What is the InChIKey of (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is WIBSAQXTKHRVCN-VMBOVVBDSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-14-2-4-15(5-3-14)19(26)22-8-6-16(7-9-22)24(21)11-18(25)23-13-27-12-17(23)10-20/h14-17H,2-9,11-13,21H2,1H3/t14?,15?,17-/m1/s1.
What are the key properties of (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 393.56 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[amino-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 46883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).