2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide

C17H27N3O2S2 — CID 126462653

IUPAC2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCC2CCC3(CCN(C(C)C)CC3)O2)cs1
InChIInChI=1S/C17H27N3O2S2/c1-12(2)20-8-6-17(7-9-20)5-4-13(22-17)10-18-15(21)14-11-24-16(19-14)23-3/h11-13H,4-10H2,1-3H3,(H,18,21)
InChIKeyBKWFTTYLIABBCH-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.02
Rot. Bonds5

About 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide

2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 126462653) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID126462653
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCC2CCC3(CCN(C(C)C)CC3)O2)cs1
InChIInChI=1S/C17H27N3O2S2/c1-12(2)20-8-6-17(7-9-20)5-4-13(22-17)10-18-15(21)14-11-24-16(19-14)23-3/h11-13H,4-10H2,1-3H3,(H,18,21)
InChIKeyBKWFTTYLIABBCH-UHFFFAOYSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide (CID 126462653) is 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NCC2CCC3(CCN(C(C)C)CC3)O2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BKWFTTYLIABBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-12(2)20-8-6-17(7-9-20)5-4-13(22-17)10-18-15(21)14-11-24-16(19-14)23-3/h11-13H,4-10H2,1-3H3,(H,18,21).
What are the key properties of 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide?
2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 369.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126462653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).