(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C18H25N3O2S2 — CID 97373073

IUPAC(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCc1nc(CN2CCOC[C@]3(CN(Cc4ccsc4)CCO3)C2)cs1
InChIInChI=1S/C18H25N3O2S2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16/h2,7,10-11H,3-6,8-9,12-14H2,1H3/t18-/m0/s1
InChIKeyMXZAQBYGDLYJLB-SFHVURJKSA-N
MW379.55 g/mol
LogP2.62
Rot. Bonds4

About (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97373073) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97373073
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCc1nc(CN2CCOC[C@]3(CN(Cc4ccsc4)CCO3)C2)cs1
InChIInChI=1S/C18H25N3O2S2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16/h2,7,10-11H,3-6,8-9,12-14H2,1H3/t18-/m0/s1
InChIKeyMXZAQBYGDLYJLB-SFHVURJKSA-N
XLogP2.62
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97373073) is (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is Cc1nc(CN2CCOC[C@]3(CN(Cc4ccsc4)CCO3)C2)cs1.
What is the InChIKey of (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is MXZAQBYGDLYJLB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16/h2,7,10-11H,3-6,8-9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 379.55 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97373073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).