N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C20H28ClN7O3S — CID 129091255

About N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091255) has the molecular formula C20H28ClN7O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091255
• Molecular Formula: C20H28ClN7O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CN[C@@H](Cl)C(C)NC(=O)c1cnc([C@@H](C)NC(=O)c2cc(N3CCC(O)CC3)ncn2)s1
• InChI: InChI=1S/C20H28ClN7O3S/c1-11(17(21)22-3)26-19(31)15-9-23-20(32-15)12(2)27-18(30)14-8-16(25-10-24-14)28-6-4-13(29)5-7-28/h8-13,17,22,29H,4-7H2,1-3H3,(H,26,31)(H,27,30)/t11?,12-,17-/m1/s1
• InChIKey: CITPKGKPQMVNHV-MYGFZHQOSA-N
• XLogP: 1.29
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091255) is N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CN[C@@H](Cl)C(C)NC(=O)c1cnc([C@@H](C)NC(=O)c2cc(N3CCC(O)CC3)ncn2)s1.

What is the InChIKey of N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is CITPKGKPQMVNHV-MYGFZHQOSA-N. The full InChI is InChI=1S/C20H28ClN7O3S/c1-11(17(21)22-3)26-19(31)15-9-23-20(32-15)12(2)27-18(30)14-8-16(25-10-24-14)28-6-4-13(29)5-7-28/h8-13,17,22,29H,4-7H2,1-3H3,(H,26,31)(H,27,30)/t11?,12-,17-/m1/s1.

What are the key properties of N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-chloro-1-(methylamino)propan-2-yl]-2-[(1R)-1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).