tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate

C21H28ClN5O2S — CID 87779544

About tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate

tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate (PubChem CID 87779544) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate
• PubChem CID: 87779544
• Molecular Formula: C21H28ClN5O2S
• Molecular Weight: 450.01 g/mol
• Exact Mass: 449.17
• IUPAC Name: tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate
• SMILES: CC(C)Nc1nc(CC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(Cl)cc3[nH]2)cs1
• InChI: InChI=1S/C21H28ClN5O2S/c1-12(2)23-19-24-14(11-30-19)7-9-16(27-20(28)29-21(3,4)5)18-25-15-8-6-13(22)10-17(15)26-18/h6,8,10-12,16H,7,9H2,1-5H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: NCFYACFSZCOASX-INIZCTEOSA-N
• XLogP: 5.69
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate (CID 87779544) is tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate is CC(C)Nc1nc(CC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(Cl)cc3[nH]2)cs1.

What is the InChIKey of tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate?

The InChIKey is NCFYACFSZCOASX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-12(2)23-19-24-14(11-30-19)7-9-16(27-20(28)29-21(3,4)5)18-25-15-8-6-13(22)10-17(15)26-18/h6,8,10-12,16H,7,9H2,1-5H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate?

tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate has a molecular weight of 450.01 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate is sourced from PubChem (CID 87779544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).