[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

C18H22N4O2S2 — CID 177216776

IUPAC[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCOc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCNC2(CC2)C1
InChIInChI=1S/C18H22N4O2S2/c1-11-7-13(24-2)12(8-14(11)25-15-9-20-17(19)26-15)16(23)22-6-5-21-18(10-22)3-4-18/h7-9,21H,3-6,10H2,1-2H3,(H2,19,20)
InChIKeyZWJMJPZJMFIQHG-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.77
Rot. Bonds4

About [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 177216776) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.

Molecular Properties

Compound Name[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
PubChem CID177216776
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCOc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCNC2(CC2)C1
InChIInChI=1S/C18H22N4O2S2/c1-11-7-13(24-2)12(8-14(11)25-15-9-20-17(19)26-15)16(23)22-6-5-21-18(10-22)3-4-18/h7-9,21H,3-6,10H2,1-2H3,(H2,19,20)
InChIKeyZWJMJPZJMFIQHG-UHFFFAOYSA-N
XLogP2.77
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The IUPAC name of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 177216776) is [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.
What is the SMILES notation for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The canonical SMILES for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCNC2(CC2)C1.
What is the InChIKey of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The InChIKey is ZWJMJPZJMFIQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-11-7-13(24-2)12(8-14(11)25-15-9-20-17(19)26-15)16(23)22-6-5-21-18(10-22)3-4-18/h7-9,21H,3-6,10H2,1-2H3,(H2,19,20).
What are the key properties of [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 390.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylphenyl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 177216776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).