1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea

C25H33N5O4S — CID 24864117

IUPAC1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C25H33N5O4S/c1-24(2)14-25(22(32)34-24)9-5-11-30(15-25)16-7-12-29(13-8-16)21(31)18-17-6-4-10-27-19(17)35-20(18)28-23(33)26-3/h4,6,10,16H,5,7-9,11-15H2,1-3H3,(H2,26,28,33)
InChIKeyJJTDEKBOBNIUBG-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.46
Rot. Bonds3

About 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea

1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea (PubChem CID 24864117) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea
PubChem CID24864117
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C25H33N5O4S/c1-24(2)14-25(22(32)34-24)9-5-11-30(15-25)16-7-12-29(13-8-16)21(31)18-17-6-4-10-27-19(17)35-20(18)28-23(33)26-3/h4,6,10,16H,5,7-9,11-15H2,1-3H3,(H2,26,28,33)
InChIKeyJJTDEKBOBNIUBG-UHFFFAOYSA-N
XLogP3.46
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea?
The IUPAC name of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea (CID 24864117) is 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea?
The canonical SMILES for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea is CNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.
What is the InChIKey of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea?
The InChIKey is JJTDEKBOBNIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-24(2)14-25(22(32)34-24)9-5-11-30(15-25)16-7-12-29(13-8-16)21(31)18-17-6-4-10-27-19(17)35-20(18)28-23(33)26-3/h4,6,10,16H,5,7-9,11-15H2,1-3H3,(H2,26,28,33).
What are the key properties of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea?
1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea has a molecular weight of 499.64 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-methylurea is sourced from PubChem (CID 24864117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).