N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide

C20H29N3O3S2 — CID 42382853

IUPACN-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C20H29N3O3S2/c1-15(2)28(24,25)21-13-16-7-8-20(26-16)9-11-23(12-10-20)14-19-22-17-5-3-4-6-18(17)27-19/h3-6,15-16,21H,7-14H2,1-2H3/t16-/m1/s1
InChIKeyQGDNUHFXZYHXLJ-MRXNPFEDSA-N
MW423.60 g/mol
LogP3.14
Rot. Bonds6

About N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide

N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide (PubChem CID 42382853) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
PubChem CID42382853
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C20H29N3O3S2/c1-15(2)28(24,25)21-13-16-7-8-20(26-16)9-11-23(12-10-20)14-19-22-17-5-3-4-6-18(17)27-19/h3-6,15-16,21H,7-14H2,1-2H3/t16-/m1/s1
InChIKeyQGDNUHFXZYHXLJ-MRXNPFEDSA-N
XLogP3.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
CID 45184192
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-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638803
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
4-(2-aminoethyl)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 136561002
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide (CID 42382853) is N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@H]1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1.
What is the InChIKey of N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide?
The InChIKey is QGDNUHFXZYHXLJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-15(2)28(24,25)21-13-16-7-8-20(26-16)9-11-23(12-10-20)14-19-22-17-5-3-4-6-18(17)27-19/h3-6,15-16,21H,7-14H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide?
N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide has a molecular weight of 423.60 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 42382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).