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

C16H21N3O2S2 — CID 97398438

IUPAC(6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1csc(CN2CCO[C@@]3(COCCN(c4nccs4)C3)C2)c1
InChIInChI=1S/C16H21N3O2S2/c1-2-14(22-8-1)10-18-4-7-21-16(11-18)12-19(5-6-20-13-16)15-17-3-9-23-15/h1-3,8-9H,4-7,10-13H2/t16-/m0/s1
InChIKeyZRAMUZDYSSPSIO-INIZCTEOSA-N
MW351.50 g/mol
LogP2.31
Rot. Bonds3

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

(6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97398438) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97398438
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name(6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1csc(CN2CCO[C@@]3(COCCN(c4nccs4)C3)C2)c1
InChIInChI=1S/C16H21N3O2S2/c1-2-14(22-8-1)10-18-4-7-21-16(11-18)12-19(5-6-20-13-16)15-17-3-9-23-15/h1-3,8-9H,4-7,10-13H2/t16-/m0/s1
InChIKeyZRAMUZDYSSPSIO-INIZCTEOSA-N
XLogP2.31
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97398438) is (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is c1csc(CN2CCO[C@@]3(COCCN(c4nccs4)C3)C2)c1.
What is the InChIKey of (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is ZRAMUZDYSSPSIO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-2-14(22-8-1)10-18-4-7-21-16(11-18)12-19(5-6-20-13-16)15-17-3-9-23-15/h1-3,8-9H,4-7,10-13H2/t16-/m0/s1.
What are the key properties of (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 351.50 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(1,3-thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97398438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).