(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

C18H27N3OS — CID 155910366

IUPAC(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1N(Cc2nc3c(s2)CCCC3)CCC[C@@]12CCCNC2=O
InChIInChI=1S/C18H27N3OS/c1-13-18(8-4-10-19-17(18)22)9-5-11-21(13)12-16-20-14-6-2-3-7-15(14)23-16/h13H,2-12H2,1H3,(H,19,22)/t13-,18+/m1/s1
InChIKeyVJHROTLZFFNACP-ACJLOTCBSA-N
MW333.50 g/mol
LogP2.90
Rot. Bonds2

About (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155910366) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155910366
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1N(Cc2nc3c(s2)CCCC3)CCC[C@@]12CCCNC2=O
InChIInChI=1S/C18H27N3OS/c1-13-18(8-4-10-19-17(18)22)9-5-11-21(13)12-16-20-14-6-2-3-7-15(14)23-16/h13H,2-12H2,1H3,(H,19,22)/t13-,18+/m1/s1
InChIKeyVJHROTLZFFNACP-ACJLOTCBSA-N
XLogP2.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 155910366) is (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is C[C@H]1N(Cc2nc3c(s2)CCCC3)CCC[C@@]12CCCNC2=O.
What is the InChIKey of (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is VJHROTLZFFNACP-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13-18(8-4-10-19-17(18)22)9-5-11-21(13)12-16-20-14-6-2-3-7-15(14)23-16/h13H,2-12H2,1H3,(H,19,22)/t13-,18+/m1/s1.
What are the key properties of (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
(6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 333.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155910366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).