(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide

C44H40Cl2N12O2S2 — CID 90414256

IUPAC(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCN(N2CCC[C@@H](C(=O)Nc3cc(-c4ccc5ncn(Cc6cscn6)c5c4)c(Cl)cn3)C2)C1
InChIInChI=1S/C44H40Cl2N12O2S2/c45-35-15-47-41(13-33(35)27-6-8-39-38(11-27)50-24-55(39)19-31-21-61-25-51-31)53-43(59)29-3-1-9-57(17-29)58-10-2-4-30(18-58)44(60)54-42-14-34(36(46)16-48-42)28-5-7-37-40(12-28)56(23-49-37)20-32-22-62-26-52-32/h5-8,11-16,21-26,29-30H,1-4,9-10,17-20H2,(H,47,53,59)(H,48,54,60)/t29-,30-/m1/s1
InChIKeyRIZJGDWZZZDSDR-LOYHVIPDSA-N
MW903.93 g/mol
LogP8.74
Rot. Bonds11

About (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide (PubChem CID 90414256) has the molecular formula C44H40Cl2N12O2S2 and a molecular weight of 903.93 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide
PubChem CID90414256
Molecular FormulaC44H40Cl2N12O2S2
Molecular Weight903.93 g/mol
Exact Mass902.22
IUPAC Name(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCN(N2CCC[C@@H](C(=O)Nc3cc(-c4ccc5ncn(Cc6cscn6)c5c4)c(Cl)cn3)C2)C1
InChIInChI=1S/C44H40Cl2N12O2S2/c45-35-15-47-41(13-33(35)27-6-8-39-38(11-27)50-24-55(39)19-31-21-61-25-51-31)53-43(59)29-3-1-9-57(17-29)58-10-2-4-30(18-58)44(60)54-42-14-34(36(46)16-48-42)28-5-7-37-40(12-28)56(23-49-37)20-32-22-62-26-52-32/h5-8,11-16,21-26,29-30H,1-4,9-10,17-20H2,(H,47,53,59)(H,48,54,60)/t29-,30-/m1/s1
InChIKeyRIZJGDWZZZDSDR-LOYHVIPDSA-N
XLogP8.74
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.93
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide (CID 90414256) is (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCN(N2CCC[C@@H](C(=O)Nc3cc(-c4ccc5ncn(Cc6cscn6)c5c4)c(Cl)cn3)C2)C1.
What is the InChIKey of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide?
The InChIKey is RIZJGDWZZZDSDR-LOYHVIPDSA-N. The full InChI is InChI=1S/C44H40Cl2N12O2S2/c45-35-15-47-41(13-33(35)27-6-8-39-38(11-27)50-24-55(39)19-31-21-61-25-51-31)53-43(59)29-3-1-9-57(17-29)58-10-2-4-30(18-58)44(60)54-42-14-34(36(46)16-48-42)28-5-7-37-40(12-28)56(23-49-37)20-32-22-62-26-52-32/h5-8,11-16,21-26,29-30H,1-4,9-10,17-20H2,(H,47,53,59)(H,48,54,60)/t29-,30-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide has a molecular weight of 903.93 g/mol, XLogP of 8.74, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-1-[(3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidin-1-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90414256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).