(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C22H23N5S — CID 53320547

IUPAC(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H23N5S/c23-11-16-13-28-14-20(16)27(12-21-25-17-7-1-2-8-18(17)26-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10,13-14,19H,3,5,9,11-12,23H2,(H,25,26)/t19-/m0/s1
InChIKeyQIBXOVRDBODCRT-IBGZPJMESA-N
MW389.53 g/mol
LogP4.56
Rot. Bonds5

About (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 53320547) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID53320547
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H23N5S/c23-11-16-13-28-14-20(16)27(12-21-25-17-7-1-2-8-18(17)26-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10,13-14,19H,3,5,9,11-12,23H2,(H,25,26)/t19-/m0/s1
InChIKeyQIBXOVRDBODCRT-IBGZPJMESA-N
XLogP4.56
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 53320547) is (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is NCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is QIBXOVRDBODCRT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5S/c23-11-16-13-28-14-20(16)27(12-21-25-17-7-1-2-8-18(17)26-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10,13-14,19H,3,5,9,11-12,23H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 389.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 53320547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).