(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C41H45ClFN9O4S — CID 178116752

IUPAC(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2ccc(N3CCC(C(=O)N4CCN(c5cc(CN6CCN(C(=O)c7cccc(Cl)c7F)CC6)nc(Nc6nccs6)c5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C41H45ClFN9O4S/c42-34-3-1-2-33(37(34)43)40(56)52-17-15-48(16-18-52)26-29-24-31(25-35(45-29)46-41-44-12-23-57-41)50-19-21-51(22-20-50)39(55)28-10-13-49(14-11-28)30-6-4-27(5-7-30)32-8-9-36(53)47-38(32)54/h1-7,12,23-25,28,32H,8-11,13-22,26H2,(H,44,45,46)(H,47,53,54)/t32-/m0/s1
InChIKeyAZKJNZWPQSSCMZ-YTTGMZPUSA-N
MW814.39 g/mol
LogP5.12
Rot. Bonds9

About (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116752) has the molecular formula C41H45ClFN9O4S and a molecular weight of 814.39 g/mol. Its IUPAC name is (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID178116752
Molecular FormulaC41H45ClFN9O4S
Molecular Weight814.39 g/mol
Exact Mass813.30
IUPAC Name(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2ccc(N3CCC(C(=O)N4CCN(c5cc(CN6CCN(C(=O)c7cccc(Cl)c7F)CC6)nc(Nc6nccs6)c5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C41H45ClFN9O4S/c42-34-3-1-2-33(37(34)43)40(56)52-17-15-48(16-18-52)26-29-24-31(25-35(45-29)46-41-44-12-23-57-41)50-19-21-51(22-20-50)39(55)28-10-13-49(14-11-28)30-6-4-27(5-7-30)32-8-9-36(53)47-38(32)54/h1-7,12,23-25,28,32H,8-11,13-22,26H2,(H,44,45,46)(H,47,53,54)/t32-/m0/s1
InChIKeyAZKJNZWPQSSCMZ-YTTGMZPUSA-N
XLogP5.12
TPSA134.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.39
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116752) is (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CC[C@@H](c2ccc(N3CCC(C(=O)N4CCN(c5cc(CN6CCN(C(=O)c7cccc(Cl)c7F)CC6)nc(Nc6nccs6)c5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is AZKJNZWPQSSCMZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H45ClFN9O4S/c42-34-3-1-2-33(37(34)43)40(56)52-17-15-48(16-18-52)26-29-24-31(25-35(45-29)46-41-44-12-23-57-41)50-19-21-51(22-20-50)39(55)28-10-13-49(14-11-28)30-6-4-27(5-7-30)32-8-9-36(53)47-38(32)54/h1-7,12,23-25,28,32H,8-11,13-22,26H2,(H,44,45,46)(H,47,53,54)/t32-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
(3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 814.39 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[4-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).