4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid

C42H43N9O5S4 — CID 126661437

IUPAC4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)NC1(C(=O)Nc2ccsc2-c2nc(C(=O)Nc3cc(C(=O)O)ccc3N3CCNCC3)cs2)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C42H43N9O5S4/c1-25(2)49-42(12-16-50(17-13-42)32-7-4-3-6-27(32)44-36(52)30-23-59-38(46-30)34-8-5-20-57-34)41(56)48-28-11-21-58-35(28)39-47-31(24-60-39)37(53)45-29-22-26(40(54)55)9-10-33(29)51-18-14-43-15-19-51/h3-11,20-25,43,49H,12-19H2,1-2H3,(H,44,52)(H,45,53)(H,48,56)(H,54,55)
InChIKeyDABNABLPPLUHOX-UHFFFAOYSA-N
MW882.13 g/mol
LogP7.64
Rot. Bonds13

About 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid

4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 126661437) has the molecular formula C42H43N9O5S4 and a molecular weight of 882.13 g/mol. Its IUPAC name is 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID126661437
Molecular FormulaC42H43N9O5S4
Molecular Weight882.13 g/mol
Exact Mass881.23
IUPAC Name4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)NC1(C(=O)Nc2ccsc2-c2nc(C(=O)Nc3cc(C(=O)O)ccc3N3CCNCC3)cs2)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C42H43N9O5S4/c1-25(2)49-42(12-16-50(17-13-42)32-7-4-3-6-27(32)44-36(52)30-23-59-38(46-30)34-8-5-20-57-34)41(56)48-28-11-21-58-35(28)39-47-31(24-60-39)37(53)45-29-22-26(40(54)55)9-10-33(29)51-18-14-43-15-19-51/h3-11,20-25,43,49H,12-19H2,1-2H3,(H,44,52)(H,45,53)(H,48,56)(H,54,55)
InChIKeyDABNABLPPLUHOX-UHFFFAOYSA-N
XLogP7.64
TPSA180.92 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.13
LogP ≤ 57.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 126661437) is 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid is CC(C)NC1(C(=O)Nc2ccsc2-c2nc(C(=O)Nc3cc(C(=O)O)ccc3N3CCNCC3)cs2)CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1.
What is the InChIKey of 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is DABNABLPPLUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O5S4/c1-25(2)49-42(12-16-50(17-13-42)32-7-4-3-6-27(32)44-36(52)30-23-59-38(46-30)34-8-5-20-57-34)41(56)48-28-11-21-58-35(28)39-47-31(24-60-39)37(53)45-29-22-26(40(54)55)9-10-33(29)51-18-14-43-15-19-51/h3-11,20-25,43,49H,12-19H2,1-2H3,(H,44,52)(H,45,53)(H,48,56)(H,54,55).
What are the key properties of 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid?
4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 882.13 g/mol, XLogP of 7.64, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 126661437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).