5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H21N7S — CID 169376476

IUPAC5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc2sc(N)nc2cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21N7S/c1-9-7-12-10(20-15(19)24-12)8-11(9)23-14(18)21-13(17)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H2,19,20)(H4,17,18,21,22)
InChIKeyOINKFGOBHQISOU-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.30
Rot. Bonds1

About 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376476) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376476
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc2sc(N)nc2cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21N7S/c1-9-7-12-10(20-15(19)24-12)8-11(9)23-14(18)21-13(17)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H2,19,20)(H4,17,18,21,22)
InChIKeyOINKFGOBHQISOU-UHFFFAOYSA-N
XLogP2.30
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-bromo-4-chloro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374201
5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374603
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,6-dimethyl-1H-quinolin-2-one
CID 169375875
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
5-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376979
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-(4-butyl-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374022
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-(2,6-difluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375379
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741
5-(3-fluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373620
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol
CID 169378363

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376476) is 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1cc2sc(N)nc2cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is OINKFGOBHQISOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-9-7-12-10(20-15(19)24-12)8-11(9)23-14(18)21-13(17)22-16(23)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H2,19,20)(H4,17,18,21,22).
What are the key properties of 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 343.46 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-methyl-1,3-benzothiazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).