4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile

C27H24N6O2S — CID 66840861

IUPAC4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6cscn6)CC5)C4)ccc32)cc1
InChIInChI=1S/C27H24N6O2S/c28-14-19-1-4-22(5-2-19)33-8-7-20-13-21(3-6-25(20)33)26(34)32-15-23(16-32)30-9-11-31(12-10-30)27(35)24-17-36-18-29-24/h1-8,13,17-18,23H,9-12,15-16H2
InChIKeyUEWCDOHYMUBSRT-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.24
Rot. Bonds4

About 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile

4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile (PubChem CID 66840861) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
PubChem CID66840861
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6cscn6)CC5)C4)ccc32)cc1
InChIInChI=1S/C27H24N6O2S/c28-14-19-1-4-22(5-2-19)33-8-7-20-13-21(3-6-25(20)33)26(34)32-15-23(16-32)30-9-11-31(12-10-30)27(35)24-17-36-18-29-24/h1-8,13,17-18,23H,9-12,15-16H2
InChIKeyUEWCDOHYMUBSRT-UHFFFAOYSA-N
XLogP3.24
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile (CID 66840861) is 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile is N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6cscn6)CC5)C4)ccc32)cc1.
What is the InChIKey of 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?
The InChIKey is UEWCDOHYMUBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c28-14-19-1-4-22(5-2-19)33-8-7-20-13-21(3-6-25(20)33)26(34)32-15-23(16-32)30-9-11-31(12-10-30)27(35)24-17-36-18-29-24/h1-8,13,17-18,23H,9-12,15-16H2.
What are the key properties of 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile?
4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile has a molecular weight of 496.60 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile is sourced from PubChem (CID 66840861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).