N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide

C22H23N7OS — CID 169376331

IUPACN-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide
SMILESNC1=NC2(CCCCC2)N(c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)C(N)=N1
InChIInChI=1S/C22H23N7OS/c23-19-27-20(24)29(22(28-19)12-4-1-5-13-22)15-10-8-14(9-11-15)18(30)26-21-25-16-6-2-3-7-17(16)31-21/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,30)(H4,23,24,27,28)
InChIKeyPRRLXJBOCYZIFW-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.66
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide

N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide (PubChem CID 169376331) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide
PubChem CID169376331
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide
SMILESNC1=NC2(CCCCC2)N(c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)C(N)=N1
InChIInChI=1S/C22H23N7OS/c23-19-27-20(24)29(22(28-19)12-4-1-5-13-22)15-10-8-14(9-11-15)18(30)26-21-25-16-6-2-3-7-17(16)31-21/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,30)(H4,23,24,27,28)
InChIKeyPRRLXJBOCYZIFW-UHFFFAOYSA-N
XLogP3.66
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
CID 169375303
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169376681
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-(1,3-benzothiazol-2-yl)-4-imidazol-1-ylbenzamide
CID 31533716
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide (CID 169376331) is N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide is NC1=NC2(CCCCC2)N(c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)C(N)=N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide?
The InChIKey is PRRLXJBOCYZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c23-19-27-20(24)29(22(28-19)12-4-1-5-13-22)15-10-8-14(9-11-15)18(30)26-21-25-16-6-2-3-7-17(16)31-21/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,30)(H4,23,24,27,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide has a molecular weight of 433.54 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide is sourced from PubChem (CID 169376331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).