N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

C24H22N6S — CID 121275228

IUPACN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cncn2Cc2ccc3nc(N[C@H]4CCc5ccccc54)sc3c2)cn1
InChIInChI=1S/C24H22N6S/c1-29-14-18(11-26-29)22-12-25-15-30(22)13-16-6-8-21-23(10-16)31-24(28-21)27-20-9-7-17-4-2-3-5-19(17)20/h2-6,8,10-12,14-15,20H,7,9,13H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZBORYIVHHMXULS-FQEVSTJZSA-N
MW426.55 g/mol
LogP5.04
Rot. Bonds5

About N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 121275228) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID121275228
Molecular FormulaC24H22N6S
Molecular Weight426.55 g/mol
Exact Mass426.16
IUPAC NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cncn2Cc2ccc3nc(N[C@H]4CCc5ccccc54)sc3c2)cn1
InChIInChI=1S/C24H22N6S/c1-29-14-18(11-26-29)22-12-25-15-30(22)13-16-6-8-21-23(10-16)31-24(28-21)27-20-9-7-17-4-2-3-5-19(17)20/h2-6,8,10-12,14-15,20H,7,9,13H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZBORYIVHHMXULS-FQEVSTJZSA-N
XLogP5.04
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (CID 121275228) is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is Cn1cc(-c2cncn2Cc2ccc3nc(N[C@H]4CCc5ccccc54)sc3c2)cn1.
What is the InChIKey of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZBORYIVHHMXULS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N6S/c1-29-14-18(11-26-29)22-12-25-15-30(22)13-16-6-8-21-23(10-16)31-24(28-21)27-20-9-7-17-4-2-3-5-19(17)20/h2-6,8,10-12,14-15,20H,7,9,13H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[[5-(1-methylpyrazol-4-yl)imidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 121275228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).