N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide

C20H27N3O3S — CID 169420088

IUPACN-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2(CCN(Cc3nc4ccccc4s3)CC2)C[C@]1(C)O
InChIInChI=1S/C20H27N3O3S/c1-14(24)21-17-12-26-20(13-19(17,2)25)7-9-23(10-8-20)11-18-22-15-5-3-4-6-16(15)27-18/h3-6,17,25H,7-13H2,1-2H3,(H,21,24)/t17-,19-/m0/s1
InChIKeyZZPYWCHMTFNQFX-HKUYNNGSSA-N
MW389.52 g/mol
LogP2.31
Rot. Bonds3

About N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide

N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide (PubChem CID 169420088) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
PubChem CID169420088
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2(CCN(Cc3nc4ccccc4s3)CC2)C[C@]1(C)O
InChIInChI=1S/C20H27N3O3S/c1-14(24)21-17-12-26-20(13-19(17,2)25)7-9-23(10-8-20)11-18-22-15-5-3-4-6-16(15)27-18/h3-6,17,25H,7-13H2,1-2H3,(H,21,24)/t17-,19-/m0/s1
InChIKeyZZPYWCHMTFNQFX-HKUYNNGSSA-N
XLogP2.31
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 165419782
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
CID 45184192
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638803
N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
CID 42382853
4-(2-aminoethyl)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 136561002
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9225949
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The IUPAC name of 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) is N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide is CC(=O)N[C@H]1COC2(CCN(Cc3nc4ccccc4s3)CC2)C[C@]1(C)O.
What is the InChIKey of N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The InChIKey is ZZPYWCHMTFNQFX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(24)21-17-12-26-20(13-19(17,2)25)7-9-23(10-8-20)11-18-22-15-5-3-4-6-16(15)27-18/h3-6,17,25H,7-13H2,1-2H3,(H,21,24)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide has a molecular weight of 389.52 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide is sourced from PubChem (CID 169420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).