(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine

C17H23N5OS — CID 124799648

IUPAC(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
SMILESCc1csc(CN2CC[C@]3(C[C@@H](Nc4ncccn4)CCO3)C2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-24-15(20-13)10-22-7-4-17(12-22)9-14(3-8-23-17)21-16-18-5-2-6-19-16/h2,5-6,11,14H,3-4,7-10,12H2,1H3,(H,18,19,21)/t14-,17-/m0/s1
InChIKeyBFBSAZWKQTUDCK-YOEHRIQHSA-N
MW345.47 g/mol
LogP2.48
Rot. Bonds4

About (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine

(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine (PubChem CID 124799648) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
PubChem CID124799648
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
SMILESCc1csc(CN2CC[C@]3(C[C@@H](Nc4ncccn4)CCO3)C2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-24-15(20-13)10-22-7-4-17(12-22)9-14(3-8-23-17)21-16-18-5-2-6-19-16/h2,5-6,11,14H,3-4,7-10,12H2,1H3,(H,18,19,21)/t14-,17-/m0/s1
InChIKeyBFBSAZWKQTUDCK-YOEHRIQHSA-N
XLogP2.48
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97476073
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091
N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
7-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-amine
CID 98894829
(5R,9R)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97474145
(4R)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98897479
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
(4R)-9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895334
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine (CID 124799648) is (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine is Cc1csc(CN2CC[C@]3(C[C@@H](Nc4ncccn4)CCO3)C2)n1.
What is the InChIKey of (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The InChIKey is BFBSAZWKQTUDCK-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-11-24-15(20-13)10-22-7-4-17(12-22)9-14(3-8-23-17)21-16-18-5-2-6-19-16/h2,5-6,11,14H,3-4,7-10,12H2,1H3,(H,18,19,21)/t14-,17-/m0/s1.
What are the key properties of (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine?
(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine has a molecular weight of 345.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine is sourced from PubChem (CID 124799648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).