(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C18H25N5OS — CID 98897276

IUPAC(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCc1ncsc1CN1CCC2(CC1)C[C@@H](Nc1ncccn1)CCO2
InChIInChI=1S/C18H25N5OS/c1-14-16(25-13-21-14)12-23-8-4-18(5-9-23)11-15(3-10-24-18)22-17-19-6-2-7-20-17/h2,6-7,13,15H,3-5,8-12H2,1H3,(H,19,20,22)/t15-/m0/s1
InChIKeyOZSOUZDDCQUHBS-HNNXBMFYSA-N
MW359.50 g/mol
LogP2.87
Rot. Bonds4

About (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine

(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 98897276) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID98897276
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCc1ncsc1CN1CCC2(CC1)C[C@@H](Nc1ncccn1)CCO2
InChIInChI=1S/C18H25N5OS/c1-14-16(25-13-21-14)12-23-8-4-18(5-9-23)11-15(3-10-24-18)22-17-19-6-2-7-20-17/h2,6-7,13,15H,3-5,8-12H2,1H3,(H,19,20,22)/t15-/m0/s1
InChIKeyOZSOUZDDCQUHBS-HNNXBMFYSA-N
XLogP2.87
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 98897276) is (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine is Cc1ncsc1CN1CCC2(CC1)C[C@@H](Nc1ncccn1)CCO2.
What is the InChIKey of (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is OZSOUZDDCQUHBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-16(25-13-21-14)12-23-8-4-18(5-9-23)11-15(3-10-24-18)22-17-19-6-2-7-20-17/h2,6-7,13,15H,3-5,8-12H2,1H3,(H,19,20,22)/t15-/m0/s1.
What are the key properties of (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
(4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 359.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 98897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).