4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide

C22H31N3O5S — CID 167975866

IUPAC4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide
SMILESCc1cc(C)nc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C2(C)COC2)CCO3)c1
InChIInChI=1S/C22H31N3O5S/c1-15-10-16(2)23-18(11-15)19(26)25-31(28)8-5-22(6-9-31)12-17(4-7-30-22)24-20(27)21(3)13-29-14-21/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,27)
InChIKeyTZZWOLMLINFATE-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.17
Rot. Bonds3

About 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide

4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide (PubChem CID 167975866) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide
PubChem CID167975866
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide
SMILESCc1cc(C)nc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C2(C)COC2)CCO3)c1
InChIInChI=1S/C22H31N3O5S/c1-15-10-16(2)23-18(11-15)19(26)25-31(28)8-5-22(6-9-31)12-17(4-7-30-22)24-20(27)21(3)13-29-14-21/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,27)
InChIKeyTZZWOLMLINFATE-UHFFFAOYSA-N
XLogP2.17
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide
CID 166433707
2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
CID 167749204
N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
CID 167824417
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
3,6-dimethyl-N-(1-oxaspiro[5.5]undecan-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71847295
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
CID 167785987
N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
CID 166433681
N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-methylquinoline-4-carboxamide
CID 99780999
N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
CID 167841930
8-[(1-methylcycloheptanecarbonyl)amino]-5-oxaspiro[3.5]nonane-2-carboxylic acid
CID 138029398
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
CID 129468061
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide (CID 167975866) is 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide is Cc1cc(C)nc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C2(C)COC2)CCO3)c1.
What is the InChIKey of 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide?
The InChIKey is TZZWOLMLINFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-15-10-16(2)23-18(11-15)19(26)25-31(28)8-5-22(6-9-31)12-17(4-7-30-22)24-20(27)21(3)13-29-14-21/h10-11,17H,4-9,12-14H2,1-3H3,(H,24,27).
What are the key properties of 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide?
4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide is sourced from PubChem (CID 167975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).