(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C18H24N4O3S — CID 97485844

IUPAC(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1cccc(N[C@H]2CO[C@@]3(CCN(S(=O)(=O)c4cn(C)cn4)C3)C2)c1
InChIInChI=1S/C18H24N4O3S/c1-14-4-3-5-15(8-14)20-16-9-18(25-11-16)6-7-22(12-18)26(23,24)17-10-21(2)13-19-17/h3-5,8,10,13,16,20H,6-7,9,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyPKIFZZSSFZGCTJ-AEFFLSMTSA-N
MW376.48 g/mol
LogP1.76
Rot. Bonds4

About (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97485844) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97485844
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1cccc(N[C@H]2CO[C@@]3(CCN(S(=O)(=O)c4cn(C)cn4)C3)C2)c1
InChIInChI=1S/C18H24N4O3S/c1-14-4-3-5-15(8-14)20-16-9-18(25-11-16)6-7-22(12-18)26(23,24)17-10-21(2)13-19-17/h3-5,8,10,13,16,20H,6-7,9,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyPKIFZZSSFZGCTJ-AEFFLSMTSA-N
XLogP1.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777943
(3R)-3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450737
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 50794707
(3S,5R)-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124546831
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488190
8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131647352
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742
(3R,5R)-7-cyclopropylsulfonyl-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394531
N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
CID 90405704
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97485844) is (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cc1cccc(N[C@H]2CO[C@@]3(CCN(S(=O)(=O)c4cn(C)cn4)C3)C2)c1.
What is the InChIKey of (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is PKIFZZSSFZGCTJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-14-4-3-5-15(8-14)20-16-9-18(25-11-16)6-7-22(12-18)26(23,24)17-10-21(2)13-19-17/h3-5,8,10,13,16,20H,6-7,9,11-12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 376.48 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97485844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).