N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine

C20H22N6S — CID 71463060

IUPACN-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
SMILESC[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1)N(C)C
InChIInChI=1S/C20H22N6S/c1-14(25(2)3)19(26-13-21-12-22-26)15-8-10-16(11-9-15)23-20-24-17-6-4-5-7-18(17)27-20/h4-14,19H,1-3H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyPJNAJZSNGGHTRM-KUHUBIRLSA-N
MW378.51 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine

N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 71463060) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
PubChem CID71463060
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC NameN-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
SMILESC[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1)N(C)C
InChIInChI=1S/C20H22N6S/c1-14(25(2)3)19(26-13-21-12-22-26)15-8-10-16(11-9-15)23-20-24-17-6-4-5-7-18(17)27-20/h4-14,19H,1-3H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyPJNAJZSNGGHTRM-KUHUBIRLSA-N
XLogP4.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine (CID 71463060) is N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine is C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1)N(C)C.
What is the InChIKey of N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is PJNAJZSNGGHTRM-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H22N6S/c1-14(25(2)3)19(26-13-21-12-22-26)15-8-10-16(11-9-15)23-20-24-17-6-4-5-7-18(17)27-20/h4-14,19H,1-3H3,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 378.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2R)-2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71463060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).