(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C17H22N4O2S — CID 96579646

IUPAC(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CN[C@H]3CCOC4(CCOCC4)C3)cs2)nc1
InChIInChI=1S/C17H22N4O2S/c1-5-18-15(19-6-1)16-21-14(12-24-16)11-20-13-2-7-23-17(10-13)3-8-22-9-4-17/h1,5-6,12-13,20H,2-4,7-11H2/t13-/m0/s1
InChIKeySEIDDFZPVZHMOD-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.42
Rot. Bonds4

About (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96579646) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96579646
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CN[C@H]3CCOC4(CCOCC4)C3)cs2)nc1
InChIInChI=1S/C17H22N4O2S/c1-5-18-15(19-6-1)16-21-14(12-24-16)11-20-13-2-7-23-17(10-13)3-8-22-9-4-17/h1,5-6,12-13,20H,2-4,7-11H2/t13-/m0/s1
InChIKeySEIDDFZPVZHMOD-ZDUSSCGKSA-N
XLogP2.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96579646) is (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cnc(-c2nc(CN[C@H]3CCOC4(CCOCC4)C3)cs2)nc1.
What is the InChIKey of (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is SEIDDFZPVZHMOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-18-15(19-6-1)16-21-14(12-24-16)11-20-13-2-7-23-17(10-13)3-8-22-9-4-17/h1,5-6,12-13,20H,2-4,7-11H2/t13-/m0/s1.
What are the key properties of (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 346.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96579646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).