5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide

C19H24N6OS — CID 169375125

IUPAC5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2s1
InChIInChI=1S/C19H24N6OS/c1-24(2)16(26)15-11-12-10-13(6-7-14(12)27-15)25-18(21)22-17(20)23-19(25)8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,20,21,22,23)
InChIKeyRFQHATZXBMUIHZ-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.71
Rot. Bonds2

About 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide

5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 169375125) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID169375125
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2s1
InChIInChI=1S/C19H24N6OS/c1-24(2)16(26)15-11-12-10-13(6-7-14(12)27-15)25-18(21)22-17(20)23-19(25)8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,20,21,22,23)
InChIKeyRFQHATZXBMUIHZ-UHFFFAOYSA-N
XLogP2.71
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-quinolin-6-yl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373654
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 169377406
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,2-dimethyl-3H-chromen-4-one
CID 169375778
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 169375125) is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2s1.
What is the InChIKey of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is RFQHATZXBMUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-24(2)16(26)15-11-12-10-13(6-7-14(12)27-15)25-18(21)22-17(20)23-19(25)8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 169375125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).