tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C26H31N7O4S2 — CID 58282611

About tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 58282611) has the molecular formula C26H31N7O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 58282611
• Molecular Formula: C26H31N7O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.19
• IUPAC Name: tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1
• InChI: InChI=1S/C26H31N7O4S2/c1-26(2,3)37-25(36)33-12-10-32(11-13-33)21-8-9-27-15-19(21)29-22(34)20-16-39-24(30-20)31-23(35)28-17-6-5-7-18(14-17)38-4/h5-9,14-16H,10-13H2,1-4H3,(H,29,34)(H2,28,30,31,35)
• InChIKey: AYFSGMRASKTKIS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 58282611) is tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.

What is the InChIKey of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is AYFSGMRASKTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S2/c1-26(2,3)37-25(36)33-12-10-32(11-13-33)21-8-9-27-15-19(21)29-22(34)20-16-39-24(30-20)31-23(35)28-17-6-5-7-18(14-17)38-4/h5-9,14-16H,10-13H2,1-4H3,(H,29,34)(H2,28,30,31,35).

What are the key properties of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58282611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).