N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C31H31N5S — CID 22018831

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4s3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C31H31N5S/c1-2-12-29-27(10-1)35-30(37-29)22-36(28-11-5-7-25-8-6-18-34-31(25)28)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-10,12-18,28,32H,5,7,11,19-22H2
InChIKeyVJBLQVGHCPRWTP-UHFFFAOYSA-N
MW505.69 g/mol
LogP6.46
Rot. Bonds9

About N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018831) has the molecular formula C31H31N5S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018831
Molecular FormulaC31H31N5S
Molecular Weight505.69 g/mol
Exact Mass505.23
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4s3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C31H31N5S/c1-2-12-29-27(10-1)35-30(37-29)22-36(28-11-5-7-25-8-6-18-34-31(25)28)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-10,12-18,28,32H,5,7,11,19-22H2
InChIKeyVJBLQVGHCPRWTP-UHFFFAOYSA-N
XLogP6.46
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018831) is N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4s3)C3CCCc4cccnc43)cc2)nc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is VJBLQVGHCPRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5S/c1-2-12-29-27(10-1)35-30(37-29)22-36(28-11-5-7-25-8-6-18-34-31(25)28)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-10,12-18,28,32H,5,7,11,19-22H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 505.69 g/mol, XLogP of 6.46, 9 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)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).