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

C17H22N4O2S — CID 70771102

IUPACN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CNC3CCOC4(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
InChIKeySEIDDFZPVZHMOD-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.42
Rot. Bonds4

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

N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70771102) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70771102
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CNC3CCOC4(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
InChIKeySEIDDFZPVZHMOD-UHFFFAOYSA-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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Related Compounds

1,9-Dioxaspiro[5.5]undec-4-yl[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]amine
CID 70784689
(4R)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579645
(4S)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579646
(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96581370
(4S)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96581371
(3R,5R)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371682
(3S,5R)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371683
(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371684
(3S,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371685
(5R,9R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97474224
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97474569
N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine
CID 97474799

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70771102) is 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 N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cnc(-c2nc(CNC3CCOC4(CCOCC4)C3)cs2)nc1.
What is the InChIKey of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is SEIDDFZPVZHMOD-UHFFFAOYSA-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.
What are the key properties of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
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 N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70771102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).