N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide

C23H31N3O3S — CID 45184192

IUPACN-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
SMILESO=C(NCC1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1)C1CCOCC1
InChIInChI=1S/C23H31N3O3S/c27-22(17-6-13-28-14-7-17)24-15-18-5-8-23(29-18)9-11-26(12-10-23)16-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18H,5-16H2,(H,24,27)
InChIKeyMYQNVMAYMYTGNJ-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.35
Rot. Bonds5

About N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide

N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide (PubChem CID 45184192) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
PubChem CID45184192
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
SMILESO=C(NCC1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1)C1CCOCC1
InChIInChI=1S/C23H31N3O3S/c27-22(17-6-13-28-14-7-17)24-15-18-5-8-23(29-18)9-11-26(12-10-23)16-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18H,5-16H2,(H,24,27)
InChIKeyMYQNVMAYMYTGNJ-UHFFFAOYSA-N
XLogP3.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
CID 42382853
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 169420088
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-(1,3-benzothiazol-2-yl)-N-[(3-hydroxyoxolan-3-yl)methyl]piperidine-4-carboxamide
CID 126770983
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
4-(2-aminoethyl)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 136561002
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 30623164
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638803
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411

Frequently Asked Questions

What is the IUPAC name of N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide (CID 45184192) is N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide is O=C(NCC1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1)C1CCOCC1.
What is the InChIKey of N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?
The InChIKey is MYQNVMAYMYTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c27-22(17-6-13-28-14-7-17)24-15-18-5-8-23(29-18)9-11-26(12-10-23)16-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18H,5-16H2,(H,24,27).
What are the key properties of N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?
N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 45184192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).