(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone

C17H22N4OS — CID 56745221

IUPAC(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CCCNC3)C2)cc2sc(N)nc12
InChIInChI=1S/C17H22N4OS/c1-11-7-12(8-13-14(11)20-16(18)23-13)15(22)21-6-4-17(10-21)3-2-5-19-9-17/h7-8,19H,2-6,9-10H2,1H3,(H2,18,20)
InChIKeyMHHAKHPZIYPOPD-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.40
Rot. Bonds1

About (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone

(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 56745221) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID56745221
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CCCNC3)C2)cc2sc(N)nc12
InChIInChI=1S/C17H22N4OS/c1-11-7-12(8-13-14(11)20-16(18)23-13)15(22)21-6-4-17(10-21)3-2-5-19-9-17/h7-8,19H,2-6,9-10H2,1H3,(H2,18,20)
InChIKeyMHHAKHPZIYPOPD-UHFFFAOYSA-N
XLogP2.40
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone (CID 56745221) is (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone is Cc1cc(C(=O)N2CCC3(CCCNC3)C2)cc2sc(N)nc12.
What is the InChIKey of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is MHHAKHPZIYPOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11-7-12(8-13-14(11)20-16(18)23-13)15(22)21-6-4-17(10-21)3-2-5-19-9-17/h7-8,19H,2-6,9-10H2,1H3,(H2,18,20).
What are the key properties of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone?
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 56745221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).