N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

About N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide

N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70956744) has the molecular formula C29H37N7O6S and a molecular weight of 611.73 g/mol. Its IUPAC name is N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name	N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID	70956744
Molecular Formula	C29H37N7O6S
Molecular Weight	611.73 g/mol
Exact Mass	611.25
IUPAC Name	N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
SMILES	COCCNC(=O)c1cc(N2CCO[C@H](COC)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChI	InChI=1S/C29H37N7O6S/c1-39-14-10-30-26(37)23-16-20(36-13-15-41-22(17-36)18-40-2)4-5-24(23)33-27(38)25-19-43-29(34-25)35-11-6-21(7-12-35)42-28-31-8-3-9-32-28/h3-5,8-9,16,19,21-22H,6-7,10-15,17-18H2,1-2H3,(H,30,37)(H,33,38)/t22-/m0/s1
InChIKey	TXBZYXCPDVLAEK-QFIPXVFZSA-N
XLogP	2.46
TPSA	140.27 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide (CID 70956744) is N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(N2CCO[C@H](COC)C2)ccc1NC(=O)c1csc(N2CCC(Oc3ncccn3)CC2)n1.

What is the InChIKey of N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is TXBZYXCPDVLAEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N7O6S/c1-39-14-10-30-26(37)23-16-20(36-13-15-41-22(17-36)18-40-2)4-5-24(23)33-27(38)25-19-43-29(34-25)35-11-6-21(7-12-35)42-28-31-8-3-9-32-28/h3-5,8-9,16,19,21-22H,6-7,10-15,17-18H2,1-2H3,(H,30,37)(H,33,38)/t22-/m0/s1.

What are the key properties of N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide?

N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 611.73 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70956744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).