N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

C44H50N12O3S4 — CID 154653931

About N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653931) has the molecular formula C44H50N12O3S4 and a molecular weight of 923.23 g/mol. Its IUPAC name is N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 154653931
• Molecular Formula: C44H50N12O3S4
• Molecular Weight: 923.23 g/mol
• Exact Mass: 922.30
• IUPAC Name: N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
• SMILES: CSc1cnc(NCC(C)CNc2nc3ccc(C(=O)NCc4ccccc4CSc4cnc(NC[C@H](C)CNc5nc6ccc(C(=O)N(C)CCO)cc6s5)nc4)cc3s2)nc1
• InChI: InChI=1S/C44H50N12O3S4/c1-27(17-46-41-48-22-33(60-4)23-49-41)19-52-43-54-35-11-9-29(15-37(35)62-43)39(58)45-21-31-7-5-6-8-32(31)26-61-34-24-50-42(51-25-34)47-18-28(2)20-53-44-55-36-12-10-30(16-38(36)63-44)40(59)56(3)13-14-57/h5-12,15-16,22-25,27-28,57H,13-14,17-21,26H2,1-4H3,(H,45,58)(H,52,54)(H,53,55)(H,46,48,49)(H,47,50,51)/t27?,28-/m0/s1
• InChIKey: ZBQVWFHLXAGUCG-CPRJBALCSA-N
• XLogP: 7.81
• TPSA: 195.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.23
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653931) is N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NCC(C)CNc2nc3ccc(C(=O)NCc4ccccc4CSc4cnc(NC[C@H](C)CNc5nc6ccc(C(=O)N(C)CCO)cc6s5)nc4)cc3s2)nc1.

What is the InChIKey of N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

The InChIKey is ZBQVWFHLXAGUCG-CPRJBALCSA-N. The full InChI is InChI=1S/C44H50N12O3S4/c1-27(17-46-41-48-22-33(60-4)23-49-41)19-52-43-54-35-11-9-29(15-37(35)62-43)39(58)45-21-31-7-5-6-8-32(31)26-61-34-24-50-42(51-25-34)47-18-28(2)20-53-44-55-36-12-10-30(16-38(36)63-44)40(59)56(3)13-14-57/h5-12,15-16,22-25,27-28,57H,13-14,17-21,26H2,1-4H3,(H,45,58)(H,52,54)(H,53,55)(H,46,48,49)(H,47,50,51)/t27?,28-/m0/s1.

What are the key properties of N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?

N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 923.23 g/mol, XLogP of 7.81, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[2-[[(2S)-3-[[6-[2-hydroxyethyl(methyl)carbamoyl]-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]phenyl]methyl]-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).