3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C15H27N5O3S2 — CID 10074808

IUPAC3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(C)NN(CC(=O)N1CSCC1C#N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H27N5O3S2/c1-12(2)17-20(9-15(21)19-11-24-10-14(19)8-16)13-4-6-18(7-5-13)25(3,22)23/h12-14,17H,4-7,9-11H2,1-3H3
InChIKeyAHPSUFCTJJOQRC-UHFFFAOYSA-N
MW389.55 g/mol
LogP0.05
Rot. Bonds6

About 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 10074808) has the molecular formula C15H27N5O3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID10074808
Molecular FormulaC15H27N5O3S2
Molecular Weight389.55 g/mol
Exact Mass389.16
IUPAC Name3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(C)NN(CC(=O)N1CSCC1C#N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H27N5O3S2/c1-12(2)17-20(9-15(21)19-11-24-10-14(19)8-16)13-4-6-18(7-5-13)25(3,22)23/h12-14,17H,4-7,9-11H2,1-3H3
InChIKeyAHPSUFCTJJOQRC-UHFFFAOYSA-N
XLogP0.05
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 10074808) is 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC(C)NN(CC(=O)N1CSCC1C#N)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is AHPSUFCTJJOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3S2/c1-12(2)17-20(9-15(21)19-11-24-10-14(19)8-16)13-4-6-18(7-5-13)25(3,22)23/h12-14,17H,4-7,9-11H2,1-3H3.
What are the key properties of 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 389.55 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylsulfonylpiperidin-4-yl)-(propan-2-ylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 10074808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).