N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C21H21N5OS — CID 36652880

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCc2nc3ccccc3s2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C21H21N5OS/c1-13-11-14(19-20(23-13)26-10-6-2-3-9-17(26)25-19)21(27)22-12-18-24-15-7-4-5-8-16(15)28-18/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,22,27)
InChIKeyHOIJQEWEGZSANB-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.01
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 36652880) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID36652880
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCc2nc3ccccc3s2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C21H21N5OS/c1-13-11-14(19-20(23-13)26-10-6-2-3-9-17(26)25-19)21(27)22-12-18-24-15-7-4-5-8-16(15)28-18/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,22,27)
InChIKeyHOIJQEWEGZSANB-UHFFFAOYSA-N
XLogP4.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide with MolForge

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Related Compounds

4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 24672512
N-(1,3-benzothiazol-2-ylmethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38285036
4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46549855
4-methyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55781363
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46417236
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 97311083
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 42943031
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46538948
4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46547590
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46604113
methyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
CID 51129857
N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 36652880) is N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is Cc1cc(C(=O)NCc2nc3ccccc3s2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is HOIJQEWEGZSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-11-14(19-20(23-13)26-10-6-2-3-9-17(26)25-19)21(27)22-12-18-24-15-7-4-5-8-16(15)28-18/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 36652880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).