6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C21H18N6OS — CID 121407482

IUPAC6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC[C@H](Nc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1
InChIInChI=1S/C21H18N6OS/c1-14(15-5-3-2-4-6-15)24-18-8-7-17(13-23-18)19(28)25-21-27-26-20(29-21)16-9-11-22-12-10-16/h2-14H,1H3,(H,23,24)(H,25,27,28)/t14-/m0/s1
InChIKeyIPQWBKJYBGLBDX-AWEZNQCLSA-N
MW402.48 g/mol
LogP4.42
Rot. Bonds6

About 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407482) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID121407482
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC[C@H](Nc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1
InChIInChI=1S/C21H18N6OS/c1-14(15-5-3-2-4-6-15)24-18-8-7-17(13-23-18)19(28)25-21-27-26-20(29-21)16-9-11-22-12-10-16/h2-14H,1H3,(H,23,24)(H,25,27,28)/t14-/m0/s1
InChIKeyIPQWBKJYBGLBDX-AWEZNQCLSA-N
XLogP4.42
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407482) is 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is C[C@H](Nc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1.
What is the InChIKey of 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is IPQWBKJYBGLBDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-14(15-5-3-2-4-6-15)24-18-8-7-17(13-23-18)19(28)25-21-27-26-20(29-21)16-9-11-22-12-10-16/h2-14H,1H3,(H,23,24)(H,25,27,28)/t14-/m0/s1.
What are the key properties of 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-phenylethyl]amino]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).