(1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide

C31H34N6O2S — CID 163768322

About (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide

(1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 163768322) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 163768322
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)CC[C@@H]3NCCN2CCOCC2)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C31H34N6O2S/c1-21-4-7-25(18-28(21)35-31-36-29(20-40-31)24-3-2-10-32-19-24)34-30(38)23-5-8-26-22(17-23)6-9-27(26)33-11-12-37-13-15-39-16-14-37/h2-5,7-8,10,17-20,27,33H,6,9,11-16H2,1H3,(H,34,38)(H,35,36)/t27-/m0/s1
• InChIKey: MEGRRGVKMWUBDF-MHZLTWQESA-N
• XLogP: 5.42
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide (CID 163768322) is (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)CC[C@@H]3NCCN2CCOCC2)cc1Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is MEGRRGVKMWUBDF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-21-4-7-25(18-28(21)35-31-36-29(20-40-31)24-3-2-10-32-19-24)34-30(38)23-5-8-26-22(17-23)6-9-27(26)33-11-12-37-13-15-39-16-14-37/h2-5,7-8,10,17-20,27,33H,6,9,11-16H2,1H3,(H,34,38)(H,35,36)/t27-/m0/s1.

What are the key properties of (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide?

(1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-1-(2-morpholin-4-ylethylamino)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 163768322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).