N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C44H53FN10O6S2 — CID 172569665

IUPACN-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(NC)n2)c1F
InChIInChI=1S/C44H53FN10O6S2/c1-3-25-63(60,61)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-44(46-2)49-34)62-41(51-38)27-12-21-54(22-13-27)43(59)29-16-23-55(24-17-29)42(58)28-14-19-53(20-15-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26-29,31,52H,3,8,10,12-17,19-25H2,1-2H3,(H,46,47,49)(H,50,56,57)/t31-/m0/s1
InChIKeyQVZQPDJSEHDQFO-HKBQPEDESA-N
MW901.10 g/mol
LogP5.38
Rot. Bonds12

About N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569665) has the molecular formula C44H53FN10O6S2 and a molecular weight of 901.10 g/mol. Its IUPAC name is N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569665
Molecular FormulaC44H53FN10O6S2
Molecular Weight901.10 g/mol
Exact Mass900.36
IUPAC NameN-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(NC)n2)c1F
InChIInChI=1S/C44H53FN10O6S2/c1-3-25-63(60,61)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-44(46-2)49-34)62-41(51-38)27-12-21-54(22-13-27)43(59)29-16-23-55(24-17-29)42(58)28-14-19-53(20-15-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26-29,31,52H,3,8,10,12-17,19-25H2,1-2H3,(H,46,47,49)(H,50,56,57)/t31-/m0/s1
InChIKeyQVZQPDJSEHDQFO-HKBQPEDESA-N
XLogP5.38
TPSA199.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.10
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569665) is N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(NC)n2)c1F.
What is the InChIKey of N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is QVZQPDJSEHDQFO-HKBQPEDESA-N. The full InChI is InChI=1S/C44H53FN10O6S2/c1-3-25-63(60,61)52-33-6-4-5-32(37(33)45)38-39(34-11-18-47-44(46-2)49-34)62-41(51-38)27-12-21-54(22-13-27)43(59)29-16-23-55(24-17-29)42(58)28-14-19-53(20-15-28)35-9-7-30(26-48-35)31-8-10-36(56)50-40(31)57/h4-7,9,11,18,26-29,31,52H,3,8,10,12-17,19-25H2,1-2H3,(H,46,47,49)(H,50,56,57)/t31-/m0/s1.
What are the key properties of N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 901.10 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[1-[1-[5-[(3S)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).